US8598206, Table 6, 11

ID: ALA3660178

Chembl Id: CHEMBL3660178

PubChem CID: 53345862

Max Phase: Preclinical

Molecular Formula: C36H53N7O6S

Molecular Weight: 711.93

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI Key:  DTIUMOLBWQXRPH-AJQTZOPKSA-N

Alternative Forms

1. Parent:

   

   ALA3660178

   US8598206, Table 6, 11

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: 2.00

#Rotatable Bonds: 18

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: 9.33

CX Basic pKa: 11.42

CX LogP: 0.23

CX LogD: -4.10

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.10

Np Likeness Score: -0.74

References

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

Source

Source(1):

• BindingDB Database