ID: ALA610245

Max Phase: Preclinical

Molecular Formula: C16H12ClN3O2

Molecular Weight: 278.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[n+]1c2ccccc2cc2[nH]c3c([N+](=O)[O-])cccc3c21.[Cl-]

Standard InChI:  InChI=1S/C16H11N3O2.ClH/c1-18-13-7-3-2-5-10(13)9-12-16(18)11-6-4-8-14(19(20)21)15(11)17-12;/h2-9H,1H3;1H

Standard InChI Key:  NDYHUMNFPVTDDK-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: 278.29

Molecular Weight (Monoisotopic): 278.0924

AlogP: 3.21

#Rotatable Bonds: 1

Polar Surface Area: 62.81

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.50

CX Basic pKa:

CX LogP: -1.08

CX LogD: -1.74

Aromatic Rings: 4

Heavy Atoms: 21

QED Weighted: 0.33

Np Likeness Score: -0.04

References

1. Onyeibor O, Croft SL, Dodson HI, Feiz-Haddad M, Kendrick H, Millington NJ, Parapini S, Phillips RM, Seville S, Shnyder SD, Taramelli D, Wright CW..  (2005)  Synthesis of some cryptolepine analogues, assessment of their antimalarial and cytotoxic activities, and consideration of their antimalarial mode of action.,  48  (7): [PMID:15801861] [10.1021/jm040893w]

2. 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]

Source

Source(1):

• Scientific Literature