ID: ALA5177819

Max Phase: Preclinical

Molecular Formula: C27H31N3O7S

Molecular Weight: 541.63

Representations

Canonical SMILES:  CC(C)ON([C@@H](CCNC(=O)OCc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C27H31N3O7S/c1-20(2)37-30(38(34,35)24-15-13-23(14-16-24)22-11-7-4-8-12-22)25(26(31)29-33)17-18-28-27(32)36-19-21-9-5-3-6-10-21/h3-16,20,25,33H,17-19H2,1-2H3,(H,28,32)(H,29,31)/t25-/m0/s1

Standard InChI Key:  PKVXJRTWUNPBJP-VWLOTQADSA-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: 541.63

Molecular Weight (Monoisotopic): 541.1883

AlogP: 3.87

#Rotatable Bonds: 12

Polar Surface Area: 134.27

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.69

CX Basic pKa:

CX LogP: 3.90

CX LogD: 3.88

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.23

Np Likeness Score: -0.61

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