ID: ALA415045

Max Phase: Preclinical

Molecular Formula: C23H29N3O2S

Molecular Weight: 411.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(CCCc1ccc(CN)cc1)CCNS(=O)(=O)c1ccc2ccccc2c1

Standard InChI:  InChI=1S/C23H29N3O2S/c1-26(15-4-5-19-8-10-20(18-24)11-9-19)16-14-25-29(27,28)23-13-12-21-6-2-3-7-22(21)17-23/h2-3,6-13,17,25H,4-5,14-16,18,24H2,1H3

Standard InChI Key:  JHMVBRYMDMZHLU-UHFFFAOYSA-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: 411.57

Molecular Weight (Monoisotopic): 411.1980

AlogP: 3.14

#Rotatable Bonds: 10

Polar Surface Area: 75.43

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.15

CX Basic pKa: 9.28

CX LogP: 3.09

CX LogD: 0.85

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.54

Np Likeness Score: -1.14

References

1. Miyazaki Y, Kato Y, Manabe T, Shimada H, Mizuno M, Egusa T, Ohkouchi M, Shiromizu I, Matsusue T, Yamamoto I..  (2006)  Synthesis and evaluation of 4-substituted benzylamine derivatives as beta-tryptase inhibitors.,  16  (11): [PMID:16540315] [10.1016/j.bmcl.2006.02.064]

Source

Source(1):

• Scientific Literature