ID: ALA5270713

Max Phase: Preclinical

Molecular Formula: C18H19NO4S2

Molecular Weight: 377.49

Representations

Canonical SMILES:  CC(=O)NCc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1

Standard InChI:  InChI=1S/C18H19NO4S2/c1-13(20)19-10-14-2-4-15(5-3-14)23-16-6-8-18(9-7-16)25(21,22)12-17-11-24-17/h2-9,17H,10-12H2,1H3,(H,19,20)

Standard InChI Key:  AQVLOPBRNWYJSU-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: 377.49

Molecular Weight (Monoisotopic): 377.0756

AlogP: 3.00

#Rotatable Bonds: 7

Polar Surface Area: 72.47

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.69

CX LogD: 1.69

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.75

Np Likeness Score: -0.95

References

1. Sanyal S, Amin SA, Banerjee P, Gayen S, Jha T..  (2022)  A review of MMP-2 structures and binding mode analysis of its inhibitors to strategize structure-based drug design.,  74  [PMID:36244233] [10.1016/j.bmc.2022.117044]

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