天堂网亚洲,天天操天天搞,91视频高清,菠萝蜜视频在线观看入口,美女视频性感美女视频,95丝袜美女视频国产,超高清美女视频图片

Home Cart 0 Sign in  

[ CAS No. 99-31-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 99-31-0
Chemical Structure| 99-31-0
Structure of 99-31-0 * Storage: {[proInfo.prStorage]}

Please Login or Create an Account to: See VIP prices and availability

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

Quality Control of [ 99-31-0 ]

Related Doc. of [ 99-31-0 ]

Alternatived Products of [ 99-31-0 ]
Product Citations

Product Citations

Chayka, Artem ; Danda, Matěj ; Dostálková, Al?běta , et al. DOI: PubMed ID:

Abstract: The use of Fpocket and virtual screening techniques enabled us to identify potential allosteric druggable pockets within the SARS-CoV-2 RNA-dependent RNA polymerase (RdRp). Of the compounds screened, compound 1 was identified as a promising inhibitor, lowering a SARS-CoV-2 RdRp activity to 57% in an enzymatic assay at 10 μM concentration. The structure of compound 1 was subsequently optimized in order to preserve or enhance inhibitory activity. This involved the substitution of problematic and aromatic nitro groups with more inert functionalities. The scaffold with two NH groups was identified as essential for the compound's activity but also exhibited high toxicity in Calu-3 cells. To address this issue, a scaffold hopping approach was employed to replace the urea core with potentially less toxic urea isosteres. This approach yielded several structural analogues with notable activity, specifically 2,2’-bisimidazol (in compound 55 with residual activity = 42%) and (1H-imidazol-2-yl)urea (in compounds 59 and 60, with = 50 and 28%, respectively). Despite these advances, toxicity remained a major concern. These compounds represent a promising starting point for further structure-activity relationship studies of allosteric inhibitors of SARS-CoV-2 RdRp, with the goal of reducing their cytotoxicity and improving aqueous solubility.

Purchased from AmBeed: ; ; ;

Product Details of [ 99-31-0 ]

CAS No. :99-31-0 MDL No. :MFCD00002522
Formula : C8H7NO4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :KBZFDRWPMZESDI-UHFFFAOYSA-N
M.W : 181.15 Pubchem ID :66833
Synonyms :

Calculated chemistry of [ 99-31-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 44.76
TPSA : 100.62 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.33
Log Po/w (XLOGP3) : 0.29
Log Po/w (WLOGP) : 0.67
Log Po/w (MLOGP) : -0.47
Log Po/w (SILICOS-IT) : -0.09
Consensus Log Po/w : 0.15

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.36
Solubility : 7.99 mg/ml ; 0.0441 mol/l
Class : Very soluble
Log S (Ali) : -1.97
Solubility : 1.96 mg/ml ; 0.0108 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.79
Solubility : 29.7 mg/ml ; 0.164 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.22

Safety of [ 99-31-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 99-31-0 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 99-31-0 ]

[ 99-31-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 99-31-0 ]
  • [ 71176-54-0 ]
  • 2
  • [ 82410-79-5 ]
  • zinc(II) nitrate hexahydrate [ No CAS ]
  • [ 99-31-0 ]
  • [ 7732-18-5 ]
  • [Zn2(1,4-bis[(2-methylimidazol-1-yl)methyl]benzene)(5-aminoisophthalate)2]·2H2O}n [ No CAS ]
Recommend Products
Same Skeleton Products

Technical Information

Historical Records

Related Functional Groups of
[ 99-31-0 ]

Aryls

Chemical Structure| 2840-04-2

[ 2840-04-2 ]

5-Amino-2-methylbenzoic acid

Similarity: 1.00

Chemical Structure| 99-05-8

[ 99-05-8 ]

3-Aminobenzoic acid

Similarity: 1.00

Chemical Structure| 2305-37-5

[ 2305-37-5 ]

3-Amino-5-methylbenzoic acid

Similarity: 1.00

Chemical Structure| 535-87-5

[ 535-87-5 ]

3,5-Diaminobenzoic acid

Similarity: 0.98

Chemical Structure| 150-13-0

[ 150-13-0 ]

4-Aminobenzoic acid

Similarity: 0.98

Amines

Chemical Structure| 2840-04-2

[ 2840-04-2 ]

5-Amino-2-methylbenzoic acid

Similarity: 1.00

Chemical Structure| 99-05-8

[ 99-05-8 ]

3-Aminobenzoic acid

Similarity: 1.00

Chemical Structure| 2305-37-5

[ 2305-37-5 ]

3-Amino-5-methylbenzoic acid

Similarity: 1.00

Chemical Structure| 535-87-5

[ 535-87-5 ]

3,5-Diaminobenzoic acid

Similarity: 0.98

Chemical Structure| 150-13-0

[ 150-13-0 ]

4-Aminobenzoic acid

Similarity: 0.98

Carboxylic Acids

Chemical Structure| 2840-04-2

[ 2840-04-2 ]

5-Amino-2-methylbenzoic acid

Similarity: 1.00

Chemical Structure| 99-05-8

[ 99-05-8 ]

3-Aminobenzoic acid

Similarity: 1.00

Chemical Structure| 2305-37-5

[ 2305-37-5 ]

3-Amino-5-methylbenzoic acid

Similarity: 1.00

Chemical Structure| 535-87-5

[ 535-87-5 ]

3,5-Diaminobenzoic acid

Similarity: 0.98

Chemical Structure| 150-13-0

[ 150-13-0 ]

4-Aminobenzoic acid

Similarity: 0.98

; ;