US8598206, Table 6, 14

ID: ALA3660181

Chembl Id: CHEMBL3660181

PubChem CID: 53345863

Max Phase: Preclinical

Molecular Formula: C35H52N8O5S

Molecular Weight: 696.92

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C35H52N8O5S/c1-38-35(46)43-21-17-26(18-22-43)10-14-31(42-49(47,48)24-28-5-3-2-4-6-28)34(45)41-30(13-9-25-15-19-39-20-16-25)33(44)40-23-27-7-11-29(12-8-27)32(36)37/h2-8,11-12,25-26,30-31,39,42H,9-10,13-24H2,1H3,(H3,36,37)(H,38,46)(H,40,44)(H,41,45)/t30-,31+/m0/s1

Standard InChI Key:  OGCGKERBEQPTBU-IOWSJCHKSA-N

Alternative Forms

1. Parent:

   

   ALA3660181

   US8598206, Table 6, 14

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: 696.92

Molecular Weight (Monoisotopic): 696.3781

AlogP: 2.17

#Rotatable Bonds: 16

Polar Surface Area: 198.61

Molecular Species: BASE

HBA: 7

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.33

CX Basic pKa: 11.42

CX LogP: 0.29

CX LogD: -4.04

Aromatic Rings: 2

Heavy Atoms: 49

QED Weighted: 0.10

Np Likeness Score: -0.69

References

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

Source

Source(1):

• BindingDB Database