ID: ALA174020

Max Phase: Preclinical

Molecular Formula: C20H25ClN2O2

Molecular Weight: 360.89

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N[C@@H]1CN2CCC1CC2)c1cc(Cl)cc2c1O[C@@H]1CCC[C@H]2C1

Standard InChI:  InChI=1S/C20H25ClN2O2/c21-14-9-16-13-2-1-3-15(8-13)25-19(16)17(10-14)20(24)22-18-11-23-6-4-12(18)5-7-23/h9-10,12-13,15,18H,1-8,11H2,(H,22,24)/t13-,15+,18+/m0/s1

Standard InChI Key:  ZIAMDRHEQRSMSY-JCKWVBRZSA-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: 360.89

Molecular Weight (Monoisotopic): 360.1605

AlogP: 3.58

#Rotatable Bonds: 2

Polar Surface Area: 41.57

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.84

CX Basic pKa: 7.75

CX LogP: 3.12

CX LogD: 2.61

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.88

Np Likeness Score: 0.15

References

1. Youssefyeh RD, Campbell HF, Airey JE, Klein S, Schnapper M, Powers M, Woodward R, Rodriguez W, Golec S, Studt W..  (1992)  Development of high-affinity 5-HT3 receptor antagonists. 2. Two novel tricyclic benzamides.,  35  (5): [PMID:1548679] [10.1021/jm00083a015]

Source

Source(1):

• Scientific Literature