ID: ALA5198463

Max Phase: Preclinical

Molecular Formula: C26H24N4O5S

Molecular Weight: 504.57

Representations

Canonical SMILES:  O=C(NO)C1(S(=O)(=O)c2ccc(-n3cc(-c4ccc(-c5ccccc5)cc4)nn3)cc2)CCOCC1

Standard InChI:  InChI=1S/C26H24N4O5S/c31-25(28-32)26(14-16-35-17-15-26)36(33,34)23-12-10-22(11-13-23)30-18-24(27-29-30)21-8-6-20(7-9-21)19-4-2-1-3-5-19/h1-13,18,32H,14-17H2,(H,28,31)

Standard InChI Key:  KMXAXPCBRVZOGA-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: 504.57

Molecular Weight (Monoisotopic): 504.1467

AlogP: 3.43

#Rotatable Bonds: 6

Polar Surface Area: 123.41

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.66

CX Basic pKa:

CX LogP: 3.51

CX LogD: 3.49

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.30

Np Likeness Score: -1.28

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