ID: ALA188707

Max Phase: Preclinical

Molecular Formula: C27H22N4O6S

Molecular Weight: 530.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc(-c2ccc(S(=O)(=O)N[C@@H](Cc3c[nH]cn3)C(=O)O)cc2)cc1)c1cc2ccccc2o1

Standard InChI:  InChI=1S/C27H22N4O6S/c32-26(25-13-19-3-1-2-4-24(19)37-25)30-20-9-5-17(6-10-20)18-7-11-22(12-8-18)38(35,36)31-23(27(33)34)14-21-15-28-16-29-21/h1-13,15-16,23,31H,14H2,(H,28,29)(H,30,32)(H,33,34)/t23-/m0/s1

Standard InChI Key:  DCFQDPBZWWAPCG-QHCPKHFHSA-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: 530.56

Molecular Weight (Monoisotopic): 530.1260

AlogP: 4.05

#Rotatable Bonds: 9

Polar Surface Area: 154.39

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.09

CX Basic pKa: 6.55

CX LogP: 1.94

CX LogD: 1.06

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.22

Np Likeness Score: -0.98

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