US8691753, 76

ID: ALA3675577

Chembl Id: CHEMBL3675577

PubChem CID: 50991330

Max Phase: Preclinical

Molecular Formula: C29H31N3O5

Molecular Weight: 501.58

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H31N3O5/c1-19(29(37)32-25(28(30)36)16-18-27(34)35)31-26(33)17-9-20-7-10-22(11-8-20)24-14-12-23(13-15-24)21-5-3-2-4-6-21/h2-8,10-15,19,25H,9,16-18H2,1H3,(H2,30,36)(H,31,33)(H,32,37)(H,34,35)/t19-,25-/m0/s1

Standard InChI Key:  NLIWJNDBQYUCSF-DFBJGRDBSA-N

Alternative Forms

1. Parent:

   

   ALA3675577

   (4S)-5-amino-5-oxo-4-[[(2S)-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]propanoyl]amino]pentanoic 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: 501.58

Molecular Weight (Monoisotopic): 501.2264

AlogP: 3.29

#Rotatable Bonds: 12

Polar Surface Area: 138.59

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.05

CX Basic pKa:

CX LogP: 3.12

CX LogD: -0.01

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.30

Np Likeness Score: -0.17

References

1.  (2014)  Pseudodipeptides as MMP inhibitors, 

Source

Source(1):

• BindingDB Database