ID: ALA5274327

Max Phase: Preclinical

Molecular Formula: C25H26N6O4S

Molecular Weight: 506.59

Representations

Canonical SMILES:  CN(C)c1ccc(-c2cn(-c3ccc(S(=O)(=O)NC(Cc4ccccc4)C(=O)NO)cc3)nn2)cc1

Standard InChI:  InChI=1S/C25H26N6O4S/c1-30(2)20-10-8-19(9-11-20)24-17-31(29-26-24)21-12-14-22(15-13-21)36(34,35)28-23(25(32)27-33)16-18-6-4-3-5-7-18/h3-15,17,23,28,33H,16H2,1-2H3,(H,27,32)

Standard InChI Key:  FPRZOPYGOUMBED-UHFFFAOYSA-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: 506.59

Molecular Weight (Monoisotopic): 506.1736

AlogP: 2.40

#Rotatable Bonds: 9

Polar Surface Area: 129.45

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.70

CX Basic pKa: 3.88

CX LogP: 3.54

CX LogD: 3.52

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.23

Np Likeness Score: -1.51

References

1. 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]

2. Baidya SK, Amin SA, Jha T..  (2021)  Outline of gelatinase inhibitors as anti-cancer agents: A patent mini-review for 2010-present.,  213  [PMID:33279289] [10.1016/j.ejmech.2020.113044]

Source

Source(1):

• Scientific Literature