rac-3-(3-chlorophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine

ID: ALA3288457

Chembl Id: CHEMBL3288457

Cas Number: 32060-45-0

PubChem CID: 90644650

Max Phase: Preclinical

Molecular Formula: C16H19ClN2

Molecular Weight: 274.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCC(c1cccc(Cl)c1)c1ccccn1

Standard InChI:  InChI=1S/C16H19ClN2/c1-19(2)11-9-15(16-8-3-4-10-18-16)13-6-5-7-14(17)12-13/h3-8,10,12,15H,9,11H2,1-2H3

Standard InChI Key:  GICAXSWXDGMXAH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3288457

   3-(3-Chlorophenyl)-N,N-dimethyl-3-(2-pyridyl)-1-propanamine

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

Calculated Properties

Molecular Weight: 274.80

Molecular Weight (Monoisotopic): 274.1237

AlogP: 3.82

#Rotatable Bonds: 5

Polar Surface Area: 16.13

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.46

CX LogP: 3.58

CX LogD: 1.54

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.82

Np Likeness Score: -1.49

References

1. Deane KJ, Summers RL, Lehane AM, Martin RE, Barrow RA..  (2014)  Chlorpheniramine Analogues Reverse Chloroquine Resistance in Plasmodium falciparum by Inhibiting PfCRT.,  5  (5): [PMID:24900883] [10.1021/ml5000228]

Source

Source(1):

• Scientific Literature