ID: ALA215734

Max Phase: Preclinical

Molecular Formula: C21H17F3N4O2

Molecular Weight: 414.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](c1ccccc1)n1cncc1C(=O)OCc1ccc(C2(C(F)(F)F)N=N2)cc1

Standard InChI:  InChI=1S/C21H17F3N4O2/c1-14(16-5-3-2-4-6-16)28-13-25-11-18(28)19(29)30-12-15-7-9-17(10-8-15)20(26-27-20)21(22,23)24/h2-11,13-14H,12H2,1H3/t14-/m1/s1

Standard InChI Key:  KXNORJIHJWQODL-CQSZACIVSA-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: 414.39

Molecular Weight (Monoisotopic): 414.1304

AlogP: 5.03

#Rotatable Bonds: 6

Polar Surface Area: 68.84

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.25

CX LogP: 5.16

CX LogD: 5.16

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.53

Np Likeness Score: -0.59

References

1. Husain SS, Nirthanan S, Ruesch D, Solt K, Cheng Q, Li GD, Arevalo E, Olsen RW, Raines DE, Forman SA, Cohen JB, Miller KW..  (2006)  Synthesis of trifluoromethylaryl diazirine and benzophenone derivatives of etomidate that are potent general anesthetics and effective photolabels for probing sites on ligand-gated ion channels.,  49  (16): [PMID:16884293] [10.1021/jm051207b]

Source

Source(1):

• Scientific Literature