ID: ALA434902

Max Phase: Preclinical

Molecular Formula: C20H20N4O5S2

Molecular Weight: 460.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3csnn3)cc2)cc1)C(=O)O

Standard InChI:  InChI=1S/C20H20N4O5S2/c1-12(2)18(20(26)27)23-31(28,29)16-9-5-14(6-10-16)13-3-7-15(8-4-13)21-19(25)17-11-30-24-22-17/h3-12,18,23H,1-2H3,(H,21,25)(H,26,27)/t18-/m0/s1

Standard InChI Key:  WOYRNWQVZJJWTK-SFHVURJKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 460.54

Molecular Weight (Monoisotopic): 460.0875

AlogP: 2.84

#Rotatable Bonds: 8

Polar Surface Area: 138.35

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.33

CX Basic pKa:

CX LogP: 3.45

CX LogD: 0.03

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -1.64

References

1. Wu J, Rush TS, Hotchandani R, Du X, Geck M, Collins E, Xu ZB, Skotnicki J, Levin JI, Lovering FE..  (2005)  Identification of potent and selective MMP-13 inhibitors.,  15  (18): [PMID:16005220] [10.1016/j.bmcl.2005.06.019]

Source

Source(1):

• Scientific Literature