ID: ALA365923

Max Phase: Preclinical

Molecular Formula: C26H23N3O8S

Molecular Weight: 537.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4o3)cc2)cc1)C(=O)O

Standard InChI:  InChI=1S/C26H23N3O8S/c1-15(2)24(26(31)32)28-38(35,36)21-10-5-17(6-11-21)16-3-7-19(8-4-16)27-25(30)23-14-18-13-20(29(33)34)9-12-22(18)37-23/h3-15,24,28H,1-2H3,(H,27,30)(H,31,32)/t24-/m0/s1

Standard InChI Key:  ZRKRXBQAESAFIY-DEOSSOPVSA-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: 537.55

Molecular Weight (Monoisotopic): 537.1206

AlogP: 4.65

#Rotatable Bonds: 9

Polar Surface Area: 168.85

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.33

CX Basic pKa:

CX LogP: 4.50

CX LogD: 1.07

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.20

Np Likeness Score: -1.30

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