ID: ALA3660185

Max Phase: Preclinical

Molecular Formula: C37H55N7O5S

Molecular Weight: 709.96

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(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/C37H55N7O5S/c1-26(2)37(47)44-22-18-28(19-23-44)11-15-33(43-50(48,49)25-30-6-4-3-5-7-30)36(46)42-32(14-10-27-16-20-40-21-17-27)35(45)41-24-29-8-12-31(13-9-29)34(38)39/h3-9,12-13,26-28,32-33,40,43H,10-11,14-25H2,1-2H3,(H3,38,39)(H,41,45)(H,42,46)/t32-,33+/m0/s1

Standard InChI Key:  RRYHCECMCWJEIU-JHOUSYSJSA-N

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

Properties

Molecular Weight: 709.96

Molecular Weight (Monoisotopic): 709.3985

AlogP: 3.01

#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: 1.65

CX LogD: -2.68

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.11

Np Likeness Score: -0.71

References

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

Source

Source(1):

• BindingDB Database