US8598206, Table 6, 20

ID: ALA3660187

Chembl Id: CHEMBL3660187

PubChem CID: 53345655

Max Phase: Preclinical

Molecular Formula: C32H40N6O4S

Molecular Weight: 604.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@H](NS(=O)(=O)Cc2ccccc2)c2ccccc2)cc1

Standard InChI:  InChI=1S/C32H40N6O4S/c33-30(34)27-14-11-24(12-15-27)21-36-31(39)28(16-13-23-17-19-35-20-18-23)37-32(40)29(26-9-5-2-6-10-26)38-43(41,42)22-25-7-3-1-4-8-25/h1-12,14-15,23,28-29,35,38H,13,16-22H2,(H3,33,34)(H,36,39)(H,37,40)/t28-,29+/m0/s1

Standard InChI Key:  BQJXMSPBOZFQJJ-URLMMPGGSA-N

Alternative Forms

1. Parent:

   

   ALA3660187

   US8598206, Table 6, 20

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: 604.78

Molecular Weight (Monoisotopic): 604.2832

AlogP: 2.71

#Rotatable Bonds: 14

Polar Surface Area: 166.27

Molecular Species: BASE

HBA: 6

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.07

CX Basic pKa: 11.44

CX LogP: 1.60

CX LogD: -2.54

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.12

Np Likeness Score: -0.60

References

1.  (2013)  Trypsin-like serine protease inhibitors, and their preparation and use, 

Source

Source(1):

• BindingDB Database