US8691753, 19

ID: ALA3670704

Chembl Id: CHEMBL3670704

PubChem CID: 50991880

Max Phase: Preclinical

Molecular Formula: C26H26N4O8

Molecular Weight: 522.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1

Standard InChI:  InChI=1S/C26H26N4O8/c27-25(36)20(13-23(32)33)29-26(37)21(14-24(34)35)28-22(31)11-10-18-12-19(30-38-18)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,12,20-21H,10-11,13-14H2,(H2,27,36)(H,28,31)(H,29,37)(H,32,33)(H,34,35)/t20-,21-/m0/s1

Standard InChI Key:  NZUPMMOEPOVBQE-SFTDATJTSA-N

Alternative Forms

1. Parent:

   

   ALA3670704

   (3S)-4-amino-3-[[(2S)-3-carboxy-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic 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: 522.51

Molecular Weight (Monoisotopic): 522.1751

AlogP: 1.35

#Rotatable Bonds: 13

Polar Surface Area: 201.92

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.69

CX Basic pKa:

CX LogP: 0.70

CX LogD: -5.47

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.22

Np Likeness Score: -0.53

References

1.  (2014)  Pseudodipeptides as MMP inhibitors, 

Source

Source(1):

• BindingDB Database