ID: ALA558226

Max Phase: Preclinical

Molecular Formula: C16H21Cl2N3O2

Molecular Weight: 321.81

Molecule Type: Small molecule

Representations

Synonyms (1): SC-52491
Synonyms from Alternative Forms(1):

Canonical SMILES:  COc1cc(N)c(Cl)cc1C(=O)NC1C2CC3CN(C2)CC31.Cl

Standard InChI:  InChI=1S/C16H20ClN3O2.ClH/c1-22-14-4-13(18)12(17)3-10(14)16(21)19-15-9-2-8-5-20(6-9)7-11(8)15;/h3-4,8-9,11,15H,2,5-7,18H2,1H3,(H,19,21);1H

Standard InChI Key:  DHGXYMAJZPNYQQ-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: 321.81

Molecular Weight (Monoisotopic): 321.1244

AlogP: 1.61

#Rotatable Bonds: 3

Polar Surface Area: 67.59

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.79

CX LogP: 0.63

CX LogD: -1.72

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.83

Np Likeness Score: -0.17

References

1. Becker DP, Nosal R, Villamil CI, Gullikson G, Moummi C, Yang D, Flynn DL.  (1997)  Serotonin 5-HT4 agonist activity of a series of meso-azanoradamantane benzamides,  7  (17): [10.1016/S0960-894X(97)00408-3]

Source

Source(1):

• Scientific Literature