ID: ALA5182668

Max Phase: Preclinical

Molecular Formula: C29H25N5O4S

Molecular Weight: 539.62

Representations

Canonical SMILES:  O=C(NO)C(Cc1ccccc1)NS(=O)(=O)c1ccc(-c2cn(-c3ccc(-c4ccccc4)cc3)nn2)cc1

Standard InChI:  InChI=1S/C29H25N5O4S/c35-29(31-36)27(19-21-7-3-1-4-8-21)32-39(37,38)26-17-13-24(14-18-26)28-20-34(33-30-28)25-15-11-23(12-16-25)22-9-5-2-6-10-22/h1-18,20,27,32,36H,19H2,(H,31,35)

Standard InChI Key:  OTCQKJMDFJEBFM-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: 539.62

Molecular Weight (Monoisotopic): 539.1627

AlogP: 4.00

#Rotatable Bonds: 9

Polar Surface Area: 126.21

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.68

CX Basic pKa:

CX LogP: 5.08

CX LogD: 5.06

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.19

Np Likeness Score: -1.21

References

1. Baidya SK, Banerjee S, Adhikari N, Jha T..  (2022)  Selective Inhibitors of Medium-Size S1' Pocket Matrix Metalloproteinases: A Stepping Stone of Future Drug Discovery.,  65  (16.0): [PMID:35969157] [10.1021/acs.jmedchem.1c01855]

Source

Source(1):

• Scientific Literature