US8691753, 42

ID: ALA3675545

Chembl Id: CHEMBL3675545

PubChem CID: 84973142

Max Phase: Preclinical

Molecular Formula: C24H30N4O4

Molecular Weight: 438.53

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H30N4O4/c1-2-19(24(32)28-20(23(26)31)13-14-21(25)29)27-22(30)15-10-16-8-11-18(12-9-16)17-6-4-3-5-7-17/h3-9,11-12,19-20H,2,10,13-15H2,1H3,(H2,25,29)(H2,26,31)(H,27,30)(H,28,32)/t19-,20-/m0/s1

Standard InChI Key:  JYGPMNNMAQCQMG-PMACEKPBSA-N

Alternative Forms

1. Parent:

   

   ALA3675545

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

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: 438.53

Molecular Weight (Monoisotopic): 438.2267

AlogP: 1.42

#Rotatable Bonds: 12

Polar Surface Area: 144.38

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.38

CX Basic pKa: ┄

CX LogP: 1.19

CX LogD: 1.19

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.40

Np Likeness Score: -0.26

References

1.  (2014)  Pseudodipeptides as MMP inhibitors, 

Source

Source(1):

• BindingDB Database