ID: ALA510457

Max Phase: Preclinical

Molecular Formula: C26H25Cl2N3

Molecular Weight: 450.41

Molecule Type: Small molecule

Representations

Synonyms (1): 4-deOH tebuquine
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)cc(-c2ccc(Cl)cc2)c1

Standard InChI:  InChI=1S/C26H25Cl2N3/c1-3-31(4-2)17-18-13-20(19-5-7-21(27)8-6-19)15-23(14-18)30-25-11-12-29-26-16-22(28)9-10-24(25)26/h5-16H,3-4,17H2,1-2H3,(H,29,30)

Standard InChI Key:  GKGQDCJHDFORFK-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: 450.41

Molecular Weight (Monoisotopic): 449.1426

AlogP: 7.79

#Rotatable Bonds: 7

Polar Surface Area: 28.16

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.59

CX LogP: 7.08

CX LogD: 4.86

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.31

Np Likeness Score: -1.33

References

1. Acharya BN, Saraswat D, Kaushik MP..  (2008)  Pharmacophore based discovery of potential antimalarial agent targeting haem detoxification pathway.,  43  (12): [PMID:18395298] [10.1016/j.ejmech.2008.02.005]

2. Prado-Prado FJ, García-Mera X, González-Díaz H..  (2010)  Multi-target spectral moment QSAR versus ANN for antiparasitic drugs against different parasite species.,  18  (6): [PMID:20185316] [10.1016/j.bmc.2010.01.068]

3. Acharya BN, Kaushik MP.  (2007)  Pharmacophore-based predictive model generation for potent antimalarials targeting haem detoxification pathway,  16  (5): [10.1007/s00044-007-9025-8]

Source

Source(1):

• Scientific Literature