ID: ALA463913

Max Phase: Preclinical

Molecular Formula: C17H15IN2

Molecular Weight: 247.32

Molecule Type: Small molecule

Representations

Synonyms (1): N-methyl-isocryptolepinium iodide
Synonyms from Alternative Forms(1):

Canonical SMILES:  Cn1c2ccccc2c2c[n+](C)c3ccccc3c21.[I-]

Standard InChI:  InChI=1S/C17H15N2.HI/c1-18-11-14-12-7-3-6-10-16(12)19(2)17(14)13-8-4-5-9-15(13)18;/h3-11H,1-2H3;1H/q+1;/p-1

Standard InChI Key:  SUZZBPKTSOVBNB-UHFFFAOYSA-M

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: 247.32

Molecular Weight (Monoisotopic): 247.1230

AlogP: 3.31

#Rotatable Bonds: 0

Polar Surface Area: 8.81

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: -0.83

CX LogD: -0.83

Aromatic Rings: 4

Heavy Atoms: 19

QED Weighted: 0.42

Np Likeness Score: 0.54

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]

Source

Source(1):

• Scientific Literature