US8598206, Table 6, 8

ID: ALA3660175

Chembl Id: CHEMBL3660175

PubChem CID: 53346082

Max Phase: Preclinical

Molecular Formula: C36H53N7O5S

Molecular Weight: 695.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(=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/C36H53N7O5S/c1-2-33(44)43-22-18-27(19-23-43)11-15-32(42-49(47,48)25-29-6-4-3-5-7-29)36(46)41-31(14-10-26-16-20-39-21-17-26)35(45)40-24-28-8-12-30(13-9-28)34(37)38/h3-9,12-13,26-27,31-32,39,42H,2,10-11,14-25H2,1H3,(H3,37,38)(H,40,45)(H,41,46)/t31-,32+/m0/s1

Standard InChI Key:  LWFLIRIWEPBXFX-AJQTZOPKSA-N

Alternative Forms

1. Parent:

   

   ALA3660175

   US8598206, Table 6, 8

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: 9.33

CX Basic pKa: 11.42

CX LogP: 1.10

CX LogD: -3.23

Aromatic Rings: 2

Heavy Atoms: 49

QED Weighted: 0.11

Np Likeness Score: -0.70

References

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

Source

Source(1):

• BindingDB Database