US8598206, Table 6, 5

ID: ALA3660172

Chembl Id: CHEMBL3660172

PubChem CID: 53345860

Max Phase: Preclinical

Molecular Formula: C35H51N7O5S

Molecular Weight: 681.90

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=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/C35H51N7O5S/c1-25(43)42-21-17-27(18-22-42)10-14-32(41-48(46,47)24-29-5-3-2-4-6-29)35(45)40-31(13-9-26-15-19-38-20-16-26)34(44)39-23-28-7-11-30(12-8-28)33(36)37/h2-8,11-12,26-27,31-32,38,41H,9-10,13-24H2,1H3,(H3,36,37)(H,39,44)(H,40,45)/t31-,32+/m0/s1

Standard InChI Key:  XATHBXYKVIAZOR-AJQTZOPKSA-N

Alternative Forms

1. Parent:

   

   ALA3660172

   US8598206, Table 6, 5

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: 681.90

Molecular Weight (Monoisotopic): 681.3672

AlogP: 2.38

#Rotatable Bonds: 16

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: 0.40

CX LogD: -3.93

Aromatic Rings: 2

Heavy Atoms: 48

QED Weighted: 0.12

Np Likeness Score: -0.66

References

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

Source

Source(1):

• BindingDB Database