ID: ALA465591

Max Phase: Preclinical

Molecular Formula: C16H13ClN2

Molecular Weight: 232.29

Molecule Type: Small molecule

Representations

Synonyms (1): Neocryptolepine HCl
Synonyms from Alternative Forms(1):

Canonical SMILES:  Cl.Cn1c2nc3ccccc3c-2cc2ccccc21

Standard InChI:  InChI=1S/C16H12N2.ClH/c1-18-15-9-5-2-6-11(15)10-13-12-7-3-4-8-14(12)17-16(13)18;/h2-10H,1H3;1H

Standard InChI Key:  GGJLFCSSMZYADC-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: 232.29

Molecular Weight (Monoisotopic): 232.1000

AlogP: 3.83

#Rotatable Bonds: 0

Polar Surface Area: 17.82

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.62

CX LogP: 3.84

CX LogD: 3.84

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.45

Np Likeness Score: -0.69

References

1. Van Miert S, Hostyn S, Maes BU, Cimanga K, Brun R, Kaiser M, Mátyus P, Dommisse R, Lemière G, Vlietinck A, Pieters L..  (2005)  Isoneocryptolepine, a synthetic indoloquinoline alkaloid, as an antiplasmodial lead compound.,  68  (5): [PMID:15921407] [10.1021/np0496284]

2. Van Baelen G, Hostyn S, Dhooghe L, Tapolcsányi P, Mátyus P, Lemière G, Dommisse R, Kaiser M, Brun R, Cos P, Maes L, Hajós G, Riedl Z, Nagy I, Maes BU, Pieters L..  (2009)  Structure-activity relationship of antiparasitic and cytotoxic indoloquinoline alkaloids, and their tricyclic and bicyclic analogues.,  17  (20): [PMID:19781948] [10.1016/j.bmc.2009.08.057]

3. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays