US8691753, 43

ID: ALA3675546

Chembl Id: CHEMBL3675546

PubChem CID: 84973144

Max Phase: Preclinical

Molecular Formula: C23H29N3O3

Molecular Weight: 395.50

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H29N3O3/c1-3-19(22(24)28)26-23(29)20(4-2)25-21(27)15-12-16-10-13-18(14-11-16)17-8-6-5-7-9-17/h5-11,13-14,19-20H,3-4,12,15H2,1-2H3,(H2,24,28)(H,25,27)(H,26,29)/t19-,20-/m0/s1

Standard InChI Key:  VXYUSBYRYYLNHT-PMACEKPBSA-N

Alternative Forms

1. Parent:

   

   ALA3675546

   (2S)-2-[[(2S)-2-[3-(4-phenylphenyl)propanoylamino]butanoyl]amino]butanamide

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: 395.50

Molecular Weight (Monoisotopic): 395.2209

AlogP: 2.56

#Rotatable Bonds: 10

Polar Surface Area: 101.29

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.52

CX Basic pKa:

CX LogP: 2.87

CX LogD: 2.87

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.58

Np Likeness Score: -0.31

References

1.  (2014)  Pseudodipeptides as MMP inhibitors, 

Source

Source(1):

• BindingDB Database