US8691753, 55

ID: ALA3675557

Chembl Id: CHEMBL3675557

PubChem CID: 71108989

Max Phase: Preclinical

Molecular Formula: C24H28N4O7

Molecular Weight: 484.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@H](NC(=O)CCc1ccc(-c2cccc([N+](=O)[O-])c2)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O

Standard InChI:  InChI=1S/C24H28N4O7/c1-2-19(24(33)27-20(23(25)32)11-13-22(30)31)26-21(29)12-8-15-6-9-16(10-7-15)17-4-3-5-18(14-17)28(34)35/h3-7,9-10,14,19-20H,2,8,11-13H2,1H3,(H2,25,32)(H,26,29)(H,27,33)(H,30,31)/t19-,20-/m0/s1

Standard InChI Key:  BBERXYYXGJGELS-PMACEKPBSA-N

Alternative Forms

1. Parent:

   

   ALA3675557

   (4S)-5-amino-4-[[(2S)-2-[3-[4-(3-nitrophenyl)phenyl]propanoylamino]butanoyl]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: 484.51

Molecular Weight (Monoisotopic): 484.1958

AlogP: 1.92

#Rotatable Bonds: 13

Polar Surface Area: 181.73

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.13

CX Basic pKa:

CX LogP: 1.93

CX LogD: -1.15

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.25

Np Likeness Score: -0.46

References

1.  (2014)  Pseudodipeptides as MMP inhibitors, 

Source

Source(1):

• BindingDB Database