US8691753, 16

ID: ALA3670701

Chembl Id: CHEMBL3670701

PubChem CID: 84973128

Max Phase: Preclinical

Molecular Formula: C27H30N4O6

Molecular Weight: 506.56

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H30N4O6/c1-2-21(27(36)30-22(26(28)35)13-15-25(33)34)29-24(32)14-12-20-16-23(31-37-20)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-11,16,21-22H,2,12-15H2,1H3,(H2,28,35)(H,29,32)(H,30,36)(H,33,34)/t21-,22-/m0/s1

Standard InChI Key:  FFHINXVCVWQCSG-VXKWHMMOSA-N

Alternative Forms

1. Parent:

   

   ALA3670701

   (4S)-5-amino-5-oxo-4-[[(2S)-2-[3-[3-(4-phenylphenyl)-1,2-oxazol-5-yl]propanoylamino]butanoyl]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: 506.56

Molecular Weight (Monoisotopic): 506.2165

AlogP: 2.67

#Rotatable Bonds: 13

Polar Surface Area: 164.62

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.13

CX Basic pKa:

CX LogP: 2.15

CX LogD: -0.92

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.28

Np Likeness Score: -0.55

References

1.  (2014)  Pseudodipeptides as MMP inhibitors, 

Source

Source(1):

• BindingDB Database