3-amino-N-[4-[[2-[[(2R)-3-amino-2-(benzylsulfonylamino)propanoyl]amino]acetyl]amino]phenyl]-4-methoxy-benzamide::US8476306, 11

ID: ALA3648002

Chembl Id: CHEMBL3648002

PubChem CID: 71699850

Max Phase: Preclinical

Molecular Formula: C20H26N6O4S

Molecular Weight: 446.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(N)c1ccc(CNC(=O)CNC(=O)C(N)CNS(=O)(=O)Cc2ccccc2)cc1

Standard InChI:  InChI=1S/C20H26N6O4S/c21-17(11-26-31(29,30)13-15-4-2-1-3-5-15)20(28)25-12-18(27)24-10-14-6-8-16(9-7-14)19(22)23/h1-9,17,26H,10-13,21H2,(H3,22,23)(H,24,27)(H,25,28)

Standard InChI Key:  GQVFTAXOXBLSOQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3648002

   3-amino-N-[4-[[2-[[(2R)-3-amino-2-(benzylsulfonylamino)propanoyl]amino]acetyl]amino]phenyl]-4-methoxy-benzamide

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: 446.53

Molecular Weight (Monoisotopic): 446.1736

AlogP: -0.85

#Rotatable Bonds: 11

Polar Surface Area: 180.26

Molecular Species: BASE

HBA: 6

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.58

CX Basic pKa: 11.41

CX LogP: -1.99

CX LogD: -3.89

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.19

Np Likeness Score: -1.03

References

1.  (2013)  Urokinase inhibitors, production and use thereof, 

Source

Source(1):

• BindingDB Database