ID: ALA3660171

Max Phase: Preclinical

Molecular Formula: C36H46N6O6S

Molecular Weight: 690.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2cccc(C(=O)O)c2)cc1

Standard InChI:  InChI=1S/C36H46N6O6S/c37-33(38)29-15-12-27(13-16-29)23-40-34(43)31(17-14-26-18-20-39-21-19-26)41-35(44)32(11-5-8-25-6-2-1-3-7-25)42-49(47,48)24-28-9-4-10-30(22-28)36(45)46/h1-4,6-7,9-10,12-13,15-16,22,26,31-32,39,42H,5,8,11,14,17-21,23-24H2,(H3,37,38)(H,40,43)(H,41,44)(H,45,46)/t31-,32+/m0/s1

Standard InChI Key:  OITRKHUOZGPBJI-AJQTZOPKSA-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: 690.87

Molecular Weight (Monoisotopic): 690.3200

AlogP: 3.06

#Rotatable Bonds: 18

Polar Surface Area: 203.57

Molecular Species: ZWITTERION

HBA: 7

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.03

CX Basic pKa: 11.42

CX LogP: 0.18

CX LogD: -1.52

Aromatic Rings: 3

Heavy Atoms: 49

QED Weighted: 0.08

Np Likeness Score: -0.38

References

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

Source

Source(1):

• BindingDB Database