(2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxo-ethyl]-2-[(4-fluorophenyl)methylsulfonylamino]-3-hydroxy-propanamide::US8476306, 6.22

ID: ALA3647997

Chembl Id: CHEMBL3647997

PubChem CID: 71699846

Max Phase: Preclinical

Molecular Formula: C20H24FN5O5S

Molecular Weight: 465.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccc(F)cc2)cc1

Standard InChI:  InChI=1S/C20H24FN5O5S/c21-16-7-3-14(4-8-16)12-32(30,31)26-17(11-27)20(29)25-10-18(28)24-9-13-1-5-15(6-2-13)19(22)23/h1-8,17,26-27H,9-12H2,(H3,22,23)(H,24,28)(H,25,29)/t17-/m1/s1

Standard InChI Key:  PLWLISMFLWIBNF-QGZVFWFLSA-N

Alternative Forms

1. Parent:

   

   ALA3647997

   (2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxo-ethyl]-2-[(4-fluorophenyl)methylsulfonylamino]-3-hydroxy-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: 465.51

Molecular Weight (Monoisotopic): 465.1482

AlogP: -0.68

#Rotatable Bonds: 11

Polar Surface Area: 174.47

Molecular Species: BASE

HBA: 6

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.38

CX Basic pKa: 11.35

CX LogP: -1.62

CX LogD: -2.59

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.19

Np Likeness Score: -1.10

References

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

Source

Source(1):

• BindingDB Database