5-N-Methyl-10-N-acetylquindolinium Chloride

ID: ALA491341

Chembl Id: CHEMBL491341

PubChem CID: 10335598

Max Phase: Preclinical

Molecular Formula: C18H15ClN2O

Molecular Weight: 275.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)n1c2ccccc2c2c1cc1ccccc1[n+]2C.[Cl-]

Standard InChI:  InChI=1S/C18H15N2O.ClH/c1-12(21)20-16-10-6-4-8-14(16)18-17(20)11-13-7-3-5-9-15(13)19(18)2;/h3-11H,1-2H3;1H/q+1;/p-1

Standard InChI Key:  RBTWRUSWHCTAMJ-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

Calculated Properties

Molecular Weight: 275.33

Molecular Weight (Monoisotopic): 275.1179

AlogP: 3.43

#Rotatable Bonds: ┄

Polar Surface Area: 25.88

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -1.70

CX LogD: -1.70

Aromatic Rings: 4

Heavy Atoms: 21

QED Weighted: 0.45

Np Likeness Score: 0.55

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