ID: ALA4213790

Max Phase: Preclinical

Molecular Formula: C14H6F2N2O4

Molecular Weight: 304.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1oc(-c2c(F)cccc2F)nc2cc([N+](=O)[O-])ccc12

Standard InChI:  InChI=1S/C14H6F2N2O4/c15-9-2-1-3-10(16)12(9)13-17-11-6-7(18(20)21)4-5-8(11)14(19)22-13/h1-6H

Standard InChI Key:  NYMLARLMSVMPLI-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: 304.21

Molecular Weight (Monoisotopic): 304.0296

AlogP: 3.04

#Rotatable Bonds: 2

Polar Surface Area: 86.24

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.58

CX LogD: 3.58

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.54

Np Likeness Score: -1.35

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