US8691753, 9

ID: ALA3670696

Chembl Id: CHEMBL3670696

PubChem CID: 50991676

Max Phase: Preclinical

Molecular Formula: C27H27ClN4O8

Molecular Weight: 570.99

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1

Standard InChI:  InChI=1S/C27H27ClN4O8/c28-18-3-1-2-17(12-18)15-4-6-16(7-5-15)21-13-19(40-32-21)8-10-23(33)30-22(14-25(36)37)27(39)31-20(26(29)38)9-11-24(34)35/h1-7,12-13,20,22H,8-11,14H2,(H2,29,38)(H,30,33)(H,31,39)(H,34,35)(H,36,37)/t20-,22-/m0/s1

Standard InChI Key:  MFTZEUCXFCXINH-UNMCSNQZSA-N

Alternative Forms

1. Parent:

   

   ALA3670696

   (4S)-5-amino-4-[[(2S)-3-carboxy-2-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]propanoyl]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: 570.99

Molecular Weight (Monoisotopic): 570.1517

AlogP: 2.39

#Rotatable Bonds: 14

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: 3.68

CX Basic pKa:

CX LogP: 1.59

CX LogD: -4.53

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.19

Np Likeness Score: -0.63

References

1.  (2014)  Pseudodipeptides as MMP inhibitors, 

Source

Source(1):

• BindingDB Database