ID: ALA490134

Max Phase: Preclinical

Molecular Formula: C18H15F3N2O3S

Molecular Weight: 247.32

Molecule Type: Small molecule

Representations

Synonyms (1): 5,10-N,N-Dimethylquindolinium Triflate
Synonyms from Alternative Forms(1):

Canonical SMILES:  Cn1c2ccccc2c2c1cc1ccccc1[n+]2C.O=S(=O)([O-])C(F)(F)F

Standard InChI:  InChI=1S/C17H15N2.CHF3O3S/c1-18-15-10-6-4-8-13(15)17-16(18)11-12-7-3-5-9-14(12)19(17)2;2-1(3,4)8(5,6)7/h3-11H,1-2H3;(H,5,6,7)/q+1;/p-1

Standard InChI Key:  AGQPXIJLDDWWCU-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:

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: -0.80

CX LogD: -0.80

Aromatic Rings: 4

Heavy Atoms: 19

QED Weighted: 0.42

Np Likeness Score: 0.59

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