ID: ALA187791

Max Phase: Preclinical

Molecular Formula: C27H27N3O8S2

Molecular Weight: 585.66

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C27H27N3O8S2/c1-16(2)25(27(32)33)30-40(36,37)22-11-6-18(7-12-22)17-4-8-20(9-5-17)28-26(31)24-15-19-14-21(29-39(3,34)35)10-13-23(19)38-24/h4-16,25,29-30H,1-3H3,(H,28,31)(H,32,33)/t25-/m0/s1

Standard InChI Key:  WDEZDLALUARPAX-VWLOTQADSA-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: 585.66

Molecular Weight (Monoisotopic): 585.1240

AlogP: 4.11

#Rotatable Bonds: 10

Polar Surface Area: 171.88

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.33

CX Basic pKa:

CX LogP: 2.93

CX LogD: -0.50

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.22

Np Likeness Score: -1.15

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