ID: ALA439668

Max Phase: Preclinical

Molecular Formula: C27H26N2O6S

Molecular Weight: 506.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)O

Standard InChI:  InChI=1S/C27H26N2O6S/c1-17(2)15-23(27(31)32)29-36(33,34)22-13-9-19(10-14-22)18-7-11-21(12-8-18)28-26(30)25-16-20-5-3-4-6-24(20)35-25/h3-14,16-17,23,29H,15H2,1-2H3,(H,28,30)(H,31,32)/t23-/m0/s1

Standard InChI Key:  LBBPJNWJEYJGRW-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: 506.58

Molecular Weight (Monoisotopic): 506.1512

AlogP: 5.13

#Rotatable Bonds: 9

Polar Surface Area: 125.71

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.41

CX Basic pKa:

CX LogP: 4.92

CX LogD: 1.52

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.29

Np Likeness Score: -0.97

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