ID: ALA523546

Max Phase: Preclinical

Molecular Formula: C17H15IN2

Molecular Weight: 247.32

Molecule Type: Small molecule

Representations

Synonyms (1): 5-N-Ethylquindolinium Iodide
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC[n+]1c2ccccc2cc2[nH]c3ccccc3c21.[I-]

Standard InChI:  InChI=1S/C17H14N2.HI/c1-2-19-16-10-6-3-7-12(16)11-15-17(19)13-8-4-5-9-14(13)18-15;/h3-11H,2H2,1H3;1H

Standard InChI Key:  XUVMJOTUTFWBDG-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: 247.32

Molecular Weight (Monoisotopic): 247.1230

AlogP: 3.78

#Rotatable Bonds: 1

Polar Surface Area: 19.67

Molecular Species: NEUTRAL

HBA: 0

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.13

CX Basic pKa:

CX LogP: -0.67

CX LogD: -0.67

Aromatic Rings: 4

Heavy Atoms: 19

QED Weighted: 0.49

Np Likeness Score: 0.49

References

1. Yang SW, Abdel-Kader M, Malone S, Werkhoven MC, Wisse JH, Bursuker I, Neddermann K, Fairchild C, Raventos-Suarez C, Menendez AT, Lane K, Kingston DG..  (1999)  Synthesis and biological evaluation of analogues of cryptolepine, an alkaloid isolated from the Suriname rainforest.,  62  (7): [PMID:10425120] [10.1021/np990035g]

Source

Source(1):

• Scientific Literature