US8598206, Table 6, 6

ID: ALA3660173

Chembl Id: CHEMBL3660173

PubChem CID: 53346079

Max Phase: Preclinical

Molecular Formula: C34H51N7O4S

Molecular Weight: 653.89

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCC2CCNCC2)NS(=O)(=O)Cc2ccccc2)cc1

Standard InChI:  InChI=1S/C34H51N7O4S/c35-32(36)29-12-9-27(10-13-29)23-39-33(42)30(14-11-26-17-21-38-22-18-26)40-34(43)31(8-4-7-25-15-19-37-20-16-25)41-46(44,45)24-28-5-2-1-3-6-28/h1-3,5-6,9-10,12-13,25-26,30-31,37-38,41H,4,7-8,11,14-24H2,(H3,35,36)(H,39,42)(H,40,43)/t30-,31+/m0/s1

Standard InChI Key:  FDLUVBKZNIPEQR-IOWSJCHKSA-N

Alternative Forms

1. Parent:

   

   ALA3660173

   US8598206, Table 6, 6

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: 653.89

Molecular Weight (Monoisotopic): 653.3723

AlogP: 2.51

#Rotatable Bonds: 17

Polar Surface Area: 178.30

Molecular Species: BASE

HBA: 7

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.30

CX Basic pKa: 11.43

CX LogP: 1.16

CX LogD: -5.87

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.10

Np Likeness Score: -0.39

References

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

Source

Source(1):

• BindingDB Database