US8691753, 50

ID: ALA3675552

Chembl Id: CHEMBL3675552

PubChem CID: 50992325

Max Phase: Preclinical

Molecular Formula: C26H33N3O5

Molecular Weight: 467.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1)C(N)=O

Standard InChI:  InChI=1S/C26H33N3O5/c1-17(2)16-22(25(27)33)29-26(34)21(13-15-24(31)32)28-23(30)14-10-18-8-11-20(12-9-18)19-6-4-3-5-7-19/h3-9,11-12,17,21-22H,10,13-16H2,1-2H3,(H2,27,33)(H,28,30)(H,29,34)(H,31,32)/t21-,22-/m0/s1

Standard InChI Key:  MTMSSQNYFAAJSR-VXKWHMMOSA-N

Alternative Forms

1. Parent:

   

   ALA3675552

   deamino-Bip-Glu-Leu-NH2

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: 467.57

Molecular Weight (Monoisotopic): 467.2420

AlogP: 2.65

#Rotatable Bonds: 13

Polar Surface Area: 138.59

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.08

CX Basic pKa:

CX LogP: 2.72

CX LogD: -0.39

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.36

Np Likeness Score: -0.04

References

1.  (2014)  Pseudodipeptides as MMP inhibitors, 

Source

Source(1):

• BindingDB Database