US8691753, 18

ID: ALA3670703

Chembl Id: CHEMBL3670703

PubChem CID: 84973130

Max Phase: Preclinical

Molecular Formula: C26H28N4O6

Molecular Weight: 492.53

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H28N4O6/c1-2-20(26(35)29-22(25(27)34)15-24(32)33)28-23(31)13-12-19-14-21(30-36-19)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,14,20,22H,2,12-13,15H2,1H3,(H2,27,34)(H,28,31)(H,29,35)(H,32,33)/t20-,22-/m0/s1

Standard InChI Key:  BMJUABISSDGKOA-UNMCSNQZSA-N

Alternative Forms

1. Parent:

   

   ALA3670703

   (3S)-4-amino-4-oxo-3-[[(2S)-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]butanoyl]amino]butanoic 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: 492.53

Molecular Weight (Monoisotopic): 492.2009

AlogP: 2.28

#Rotatable Bonds: 12

Polar Surface Area: 164.62

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.11

CX Basic pKa:

CX LogP: 1.87

CX LogD: -1.23

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.30

Np Likeness Score: -0.61

References

1.  (2014)  Pseudodipeptides as MMP inhibitors, 

Source

Source(1):

• BindingDB Database