ID: ALA58238

Max Phase: Preclinical

Molecular Formula: C22H21F3N2O3

Molecular Weight: 359.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)[O-].Cc1c2cc[n+](C)cc2c(C)c2c1[nH]c1ccc(OCC(F)(F)F)cc12

Standard InChI:  InChI=1S/C20H17F3N2O.C2H4O2/c1-11-16-9-25(3)7-6-14(16)12(2)19-18(11)15-8-13(4-5-17(15)24-19)26-10-20(21,22)23;1-2(3)4/h4-9H,10H2,1-3H3;1H3,(H,3,4)

Standard InChI Key:  LVQBFIKWQDJHAH-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: 359.37

Molecular Weight (Monoisotopic): 359.1366

AlogP: 4.86

#Rotatable Bonds: 2

Polar Surface Area: 28.90

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.74

CX LogD: 0.74

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.51

Np Likeness Score: 0.02

References

1. Anderson WK, Gopalsamy A, Reddy PS..  (1994)  Design, synthesis, and study of 9-substituted ellipticine and 2-methylellipticinium analogues as potential CNS-selective antitumor agents.,  37  (13): [PMID:8027977] [10.1021/jm00039a007]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays