ID: ALA5267731

Max Phase: Preclinical

Molecular Formula: C20H23N3O5S2

Molecular Weight: 449.55

Representations

Canonical SMILES:  CCN([C@@H](C(=O)O)C(C)C)S(=O)(=O)c1ccc(-c2nc(-c3ccc(C)s3)no2)cc1

Standard InChI:  InChI=1S/C20H23N3O5S2/c1-5-23(17(12(2)3)20(24)25)30(26,27)15-9-7-14(8-10-15)19-21-18(22-28-19)16-11-6-13(4)29-16/h6-12,17H,5H2,1-4H3,(H,24,25)/t17-/m1/s1

Standard InChI Key:  ZVQKPPCVSXIXMD-QGZVFWFLSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 449.55

Molecular Weight (Monoisotopic): 449.1079

AlogP: 3.89

#Rotatable Bonds: 8

Polar Surface Area: 113.60

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.86

CX Basic pKa:

CX LogP: 4.93

CX LogD: 1.67

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.55

Np Likeness Score: -1.54

References

1. Song R, Qiao W, He J, Huang J, Luo Y, Yang T..  (2021)  Proteases and Their Modulators in Cancer Therapy: Challenges and Opportunities.,  64  (6.0): [PMID:33656892] [10.1021/acs.jmedchem.0c01640]

2. Mondal S, Adhikari N, Banerjee S, Amin SA, Jha T..  (2020)  Matrix metalloproteinase-9 (MMP-9) and its inhibitors in cancer: A minireview.,  194  [PMID:32224379] [10.1016/j.ejmech.2020.112260]

Source

Source(1):

• Scientific Literature