US8598206, Table 6, 13

ID: ALA3660180

Chembl Id: CHEMBL3660180

PubChem CID: 53345967

Max Phase: Preclinical

Molecular Formula: C36H54N8O5S

Molecular Weight: 710.95

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)C(=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/C36H54N8O5S/c1-43(2)36(47)44-22-18-27(19-23-44)11-15-32(42-50(48,49)25-29-6-4-3-5-7-29)35(46)41-31(14-10-26-16-20-39-21-17-26)34(45)40-24-28-8-12-30(13-9-28)33(37)38/h3-9,12-13,26-27,31-32,39,42H,10-11,14-25H2,1-2H3,(H3,37,38)(H,40,45)(H,41,46)/t31-,32+/m0/s1

Standard InChI Key:  WYOJURVOHOBMRY-AJQTZOPKSA-N

Alternative Forms

1. Parent:

   

   ALA3660180

   US8598206, Table 6, 13

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: 710.95

Molecular Weight (Monoisotopic): 710.3938

AlogP: 2.51

#Rotatable Bonds: 16

Polar Surface Area: 189.82

Molecular Species: BASE

HBA: 7

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: 0.52

CX LogD: -3.81

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.11

Np Likeness Score: -0.77

References

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

Source

Source(1):

• BindingDB Database