US8598206, Table 6, 15

ID: ALA3660182

Chembl Id: CHEMBL3660182

PubChem CID: 53345969

Max Phase: Preclinical

Molecular Formula: C37H55N7O5S

Molecular Weight: 709.96

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC(=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/C37H55N7O5S/c1-2-6-34(45)44-23-19-28(20-24-44)12-16-33(43-50(48,49)26-30-7-4-3-5-8-30)37(47)42-32(15-11-27-17-21-40-22-18-27)36(46)41-25-29-9-13-31(14-10-29)35(38)39/h3-5,7-10,13-14,27-28,32-33,40,43H,2,6,11-12,15-26H2,1H3,(H3,38,39)(H,41,46)(H,42,47)/t32-,33+/m0/s1

Standard InChI Key:  GWZGMZVWURNLOZ-JHOUSYSJSA-N

Alternative Forms

1. Parent:

   

   ALA3660182

   US8598206, Table 6, 15

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: 709.96

Molecular Weight (Monoisotopic): 709.3985

AlogP: 3.16

#Rotatable Bonds: 18

Polar Surface Area: 186.58

Molecular Species: BASE

HBA: 7

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.33

CX Basic pKa: 11.42

CX LogP: 1.55

CX LogD: -2.78

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.10

Np Likeness Score: -0.68

References

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

Source

Source(1):

• BindingDB Database