US8691753, 75

ID: ALA3675576

Chembl Id: CHEMBL3675576

PubChem CID: 50991329

Max Phase: Preclinical

Molecular Formula: C35H35N3O6

Molecular Weight: 593.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1

Standard InChI:  InChI=1S/C35H35N3O6/c36-34(43)30(19-21-33(41)42)38-35(44)31(22-24-8-17-29(39)18-9-24)37-32(40)20-10-23-6-11-26(12-7-23)28-15-13-27(14-16-28)25-4-2-1-3-5-25/h1-9,11-18,30-31,39H,10,19-22H2,(H2,36,43)(H,37,40)(H,38,44)(H,41,42)/t30-,31-/m0/s1

Standard InChI Key:  CWSSLFKLYYDKBD-CONSDPRKSA-N

Alternative Forms

1. Parent:

   

   ALA3675576

   (4S)-5-amino-4-[[(2S)-3-(4-hydroxyphenyl)-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]propanoyl]amino]-5-oxopentanoic acid

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

Calculated Properties

Molecular Weight: 593.68

Molecular Weight (Monoisotopic): 593.2526

AlogP: 4.22

#Rotatable Bonds: 14

Polar Surface Area: 158.82

Molecular Species: ACID

HBA: 5

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.97

CX Basic pKa:

CX LogP: 4.47

CX LogD: 1.29

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.15

Np Likeness Score: 0.05

References

1.  (2014)  Pseudodipeptides as MMP inhibitors, 

Source

Source(1):

• BindingDB Database