US8691753, 49

ID: ALA3675551

Chembl Id: CHEMBL3675551

PubChem CID: 50992324

Max Phase: Preclinical

Molecular Formula: C23H27N3O6

Molecular Weight: 441.48

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H27N3O6/c24-22(31)19(14-27)26-23(32)18(11-13-21(29)30)25-20(28)12-8-15-6-9-17(10-7-15)16-4-2-1-3-5-16/h1-7,9-10,18-19,27H,8,11-14H2,(H2,24,31)(H,25,28)(H,26,32)(H,29,30)/t18-,19-/m0/s1

Standard InChI Key:  LHURUBKIFBZDNZ-OALUTQOASA-N

Alternative Forms

1. Parent:

   

   ALA3675551

   deamino-Bip-Glu-Ser-NH2

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: 441.48

Molecular Weight (Monoisotopic): 441.1900

AlogP: 0.60

#Rotatable Bonds: 12

Polar Surface Area: 158.82

Molecular Species: ACID

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.10

CX Basic pKa:

CX LogP: 0.42

CX LogD: -2.68

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.32

Np Likeness Score: 0.01

References

1.  (2014)  Pseudodipeptides as MMP inhibitors, 

Source

Source(1):

• BindingDB Database