US8598206, Table 6, 24

ID: ALA3660189

Chembl Id: CHEMBL3660189

PubChem CID: 53346081

Max Phase: Preclinical

Molecular Formula: C36H53N7O6S

Molecular Weight: 711.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)N1CCC(CCC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1

Standard InChI:  InChI=1S/C36H53N7O6S/c1-49-36(46)43-22-18-26(19-23-43)8-5-9-32(42-50(47,48)25-29-6-3-2-4-7-29)35(45)41-31(15-12-27-16-20-39-21-17-27)34(44)40-24-28-10-13-30(14-11-28)33(37)38/h2-4,6-7,10-11,13-14,26-27,31-32,39,42H,5,8-9,12,15-25H2,1H3,(H3,37,38)(H,40,44)(H,41,45)/t31-,32+/m0/s1

Standard InChI Key:  BJSIWIFJSRFHPS-AJQTZOPKSA-N

Alternative Forms

1. Parent:

   

   ALA3660189

   US8598206, Table 6, 24

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: 711.93

Molecular Weight (Monoisotopic): 711.3778

AlogP: 2.99

#Rotatable Bonds: 17

Polar Surface Area: 195.81

Molecular Species: BASE

HBA: 8

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.34

CX Basic pKa: 11.43

CX LogP: 1.47

CX LogD: -2.86

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.11

Np Likeness Score: -0.58

References

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

Source

Source(1):

• BindingDB Database