ID: ALA5199189

Max Phase: Preclinical

Molecular Formula: C21H22N4O6S

Molecular Weight: 458.50

Representations

Canonical SMILES:  COc1ccc(-c2cn(-c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)nn2)cc1

Standard InChI:  InChI=1S/C21H22N4O6S/c1-30-17-6-2-15(3-7-17)19-14-25(24-22-19)16-4-8-18(9-5-16)32(28,29)21(20(26)23-27)10-12-31-13-11-21/h2-9,14,27H,10-13H2,1H3,(H,23,26)

Standard InChI Key:  JHSGRRNCQDDQBC-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: 458.50

Molecular Weight (Monoisotopic): 458.1260

AlogP: 1.77

#Rotatable Bonds: 6

Polar Surface Area: 132.64

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.66

CX Basic pKa:

CX LogP: 1.71

CX LogD: 1.68

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.42

Np Likeness Score: -1.40

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