ID: ALA4208864

Max Phase: Preclinical

Molecular Formula: C15H6F5NO2

Molecular Weight: 327.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1oc(-c2c(F)cccc2F)nc2cc(C(F)(F)F)ccc12

Standard InChI:  InChI=1S/C15H6F5NO2/c16-9-2-1-3-10(17)12(9)13-21-11-6-7(15(18,19)20)4-5-8(11)14(22)23-13/h1-6H

Standard InChI Key:  XAWFWAWHYUKPSF-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: 327.21

Molecular Weight (Monoisotopic): 327.0319

AlogP: 4.15

#Rotatable Bonds: 1

Polar Surface Area: 43.10

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.52

CX LogD: 4.52

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.63

Np Likeness Score: -1.19

References

1. Xie Z, Tian Y, Lv X, Xiao X, Zhan M, Cheng K, Li S, Liao C..  (2018)  The selectivity and bioavailability improvement of novel oral anticoagulants: An overview.,  146  [PMID:29407959] [10.1016/j.ejmech.2018.01.067]

Source

Source(1):

• Scientific Literature