ID: ALA189250

Max Phase: Preclinical

Molecular Formula: C24H20N2O7S

Molecular Weight: 480.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc(-c2ccc(S(=O)(=O)N[C@@H](CO)C(=O)O)cc2)cc1)c1cc2ccccc2o1

Standard InChI:  InChI=1S/C24H20N2O7S/c27-14-20(24(29)30)26-34(31,32)19-11-7-16(8-12-19)15-5-9-18(10-6-15)25-23(28)22-13-17-3-1-2-4-21(17)33-22/h1-13,20,26-27H,14H2,(H,25,28)(H,29,30)/t20-/m0/s1

Standard InChI Key:  FQMVAYHQICVINW-FQEVSTJZSA-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: 480.50

Molecular Weight (Monoisotopic): 480.0991

AlogP: 3.08

#Rotatable Bonds: 8

Polar Surface Area: 145.94

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.04

CX Basic pKa:

CX LogP: 2.62

CX LogD: -0.85

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.30

Np Likeness Score: -0.95

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