(2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxo-ethyl]-3-hydroxy-2-(4-pyridylmethylsulfonylamino)propanamide::US8476306, 6.24

ID: ALA3647999

Chembl Id: CHEMBL3647999

PubChem CID: 71699848

Max Phase: Preclinical

Molecular Formula: C19H24N6O5S

Molecular Weight: 448.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccncc2)cc1

Standard InChI:  InChI=1S/C19H24N6O5S/c20-18(21)15-3-1-13(2-4-15)9-23-17(27)10-24-19(28)16(11-26)25-31(29,30)12-14-5-7-22-8-6-14/h1-8,16,25-26H,9-12H2,(H3,20,21)(H,23,27)(H,24,28)/t16-/m1/s1

Standard InChI Key:  IBTFWKISFQNFGQ-MRXNPFEDSA-N

Alternative Forms

1. Parent:

   

   ALA3647999

   (2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxo-ethyl]-3-hydroxy-2-(4-pyridylmethylsulfonylamino)propanamide

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: 448.51

Molecular Weight (Monoisotopic): 448.1529

AlogP: -1.42

#Rotatable Bonds: 11

Polar Surface Area: 187.36

Molecular Species: BASE

HBA: 7

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.25

CX Basic pKa: 11.34

CX LogP: -2.98

CX LogD: -3.85

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.18

Np Likeness Score: -0.99

References

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

Source

Source(1):

• BindingDB Database