ID: ALA191106

Max Phase: Preclinical

Molecular Formula: C29H28N2O9S

Molecular Weight: 580.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(Oc1cccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)cc12)C(=O)O

Standard InChI:  InChI=1S/C29H28N2O9S/c1-16(2)26(29(35)36)31-41(37,38)21-13-9-19(10-14-21)18-7-11-20(12-8-18)30-27(32)25-15-22-23(39-17(3)28(33)34)5-4-6-24(22)40-25/h4-17,26,31H,1-3H3,(H,30,32)(H,33,34)(H,35,36)/t17?,26-/m0/s1

Standard InChI Key:  BRRSHCMZHWWBNJ-KKFPZRRJSA-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: 580.62

Molecular Weight (Monoisotopic): 580.1516

AlogP: 4.59

#Rotatable Bonds: 11

Polar Surface Area: 172.24

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.19

CX Basic pKa:

CX LogP: 4.44

CX LogD: -2.26

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.20

Np Likeness Score: -0.94

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