US8691753, 29

ID: ALA3670714

Chembl Id: CHEMBL3670714

PubChem CID: 50991967

Max Phase: Preclinical

Molecular Formula: C26H31N3O8

Molecular Weight: 513.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(COc2ccccc2)cc1

Standard InChI:  InChI=1S/C26H31N3O8/c27-25(35)20(11-14-23(31)32)29-26(36)21(12-15-24(33)34)28-22(30)13-10-17-6-8-18(9-7-17)16-37-19-4-2-1-3-5-19/h1-9,20-21H,10-16H2,(H2,27,35)(H,28,30)(H,29,36)(H,31,32)(H,33,34)/t20-,21-/m0/s1

Standard InChI Key:  RAOGWYCOADLHPD-SFTDATJTSA-N

Alternative Forms

1. Parent:

   

   ALA3670714

   (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(phenoxymethyl)phenyl]propanoylamino]butanoyl]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: 513.55

Molecular Weight (Monoisotopic): 513.2111

AlogP: 1.38

#Rotatable Bonds: 16

Polar Surface Area: 185.12

Molecular Species: ACID

HBA: 6

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.83

CX Basic pKa:

CX LogP: 1.04

CX LogD: -5.12

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.22

Np Likeness Score: -0.20

References

1.  (2014)  Pseudodipeptides as MMP inhibitors, 

Source

Source(1):

• BindingDB Database