BDBM108100::US8598206, Table 6, 9

ID: ALA3660176

Chembl Id: CHEMBL3660176

PubChem CID: 53346080

Max Phase: Preclinical

Molecular Formula: C36H53N7O5S

Molecular Weight: 695.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N1CCC(CCC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1

Standard InChI:  InChI=1S/C36H53N7O5S/c1-26(44)43-22-18-27(19-23-43)8-5-9-33(42-49(47,48)25-30-6-3-2-4-7-30)36(46)41-32(15-12-28-16-20-39-21-17-28)35(45)40-24-29-10-13-31(14-11-29)34(37)38/h2-4,6-7,10-11,13-14,27-28,32-33,39,42H,5,8-9,12,15-25H2,1H3,(H3,37,38)(H,40,45)(H,41,46)/t32-,33+/m0/s1

Standard InChI Key:  QCJKXYYLKAMQSD-JHOUSYSJSA-N

Alternative Forms

1. Parent:

   

   ALA3660176

   US8598206, Table 6, 9

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: 695.93

Molecular Weight (Monoisotopic): 695.3829

AlogP: 2.77

#Rotatable Bonds: 17

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: 9.34

CX Basic pKa: 11.43

CX LogP: 0.85

CX LogD: -3.48

Aromatic Rings: 2

Heavy Atoms: 49

QED Weighted: 0.11

Np Likeness Score: -0.58

References

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

Source

Source(1):

• BindingDB Database