chloroquine chlorohydarate

ID: ALA1669

Chembl Id: CHEMBL1669

PubChem CID: 11717374

Max Phase: Preclinical

Molecular Formula: C18H27Cl2N3

Molecular Weight: 319.88

Molecule Type: Small molecule

Names and Identifiers

Trade Names(1): Aralen HCl

Canonical SMILES:  CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.Cl

Standard InChI:  InChI=1S/C18H26ClN3.ClH/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);1H

Standard InChI Key:  PTGMKRAMUHJZFD-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

Calculated Properties

Molecular Weight: 319.88

Molecular Weight (Monoisotopic): 319.1815

AlogP: 4.81

#Rotatable Bonds: 8

Polar Surface Area: 28.16

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.32

CX LogP: 3.93

CX LogD: 0.88

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.76

Np Likeness Score: -1.27

References

1. Tanomsing N, Imwong M, Pukrittayakamee S, Chotivanich K, Looareesuwan S, Mayxay M, Dolecek C, Hien TT, do Rosario VE, Arez AP, Michon P, Snounou G, White NJ, Day NP..  (2007)  Genetic analysis of the dihydrofolate reductase-thymidylate synthase gene from geographically diverse isolates of Plasmodium malariae.,  51  (10): [PMID:17682097] [10.1128/aac.00234-07]

2. Moretti C, Sauvain M, Lavaud C, Massiot G, Bravo J, Muñoz V..  (1998)  A novel antiprotozoal aminosteroid from Saracha punctata.,  61  (11): [PMID:9834160] [10.1021/np9800654]

3. Cain BF, Baguley BC, Denny WA..  (1978)  Potenial antitumor agents. 28. Deoxyribonucleic acid polyintercalating agents.,  21  (7): [PMID:671464] [10.1021/jm00205a013]

Source

Source(1):

• Scientific Literature