US8691753, 36

ID: ALA3670721

Chembl Id: CHEMBL3670721

PubChem CID: 84973134

Max Phase: Preclinical

Molecular Formula: C22H28N4O5

Molecular Weight: 428.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@H](NC(=O)CCc1ccc(-n2cccc2)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O

Standard InChI:  InChI=1S/C22H28N4O5/c1-2-17(22(31)25-18(21(23)30)10-12-20(28)29)24-19(27)11-7-15-5-8-16(9-6-15)26-13-3-4-14-26/h3-6,8-9,13-14,17-18H,2,7,10-12H2,1H3,(H2,23,30)(H,24,27)(H,25,31)(H,28,29)/t17-,18-/m0/s1

Standard InChI Key:  UOTSSZSXOLHXGG-ROUUACIJSA-N

Alternative Forms

1. Parent:

   

   ALA3670721

   (4S)-5-amino-5-oxo-4-[[(2S)-2-[3-(4-pyrrol-1-ylphenyl)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: 428.49

Molecular Weight (Monoisotopic): 428.2060

AlogP: 1.14

#Rotatable Bonds: 12

Polar Surface Area: 143.52

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.13

CX Basic pKa:

CX LogP: 1.31

CX LogD: -1.77

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.40

Np Likeness Score: -0.55

References

1.  (2014)  Pseudodipeptides as MMP inhibitors, 

Source

Source(1):

• BindingDB Database