6'-fluoro-3-deazaneplanocin

ID: ALA4285617

Chembl Id: CHEMBL4285617

PubChem CID: 145990608

Max Phase: Preclinical

Molecular Formula: C13H14FN3O3

Molecular Weight: 279.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1cccc2c1ncn2[C@@H]1C(F)=C(CO)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C13H14FN3O3/c14-9-6(4-18)12(19)13(20)11(9)17-5-16-10-7(15)2-1-3-8(10)17/h1-3,5,11-13,18-20H,4,15H2/t11-,12-,13+/m1/s1

Standard InChI Key:  VYANTCQTFNCCDQ-UPJWGTAASA-N

Alternative Forms

1. Parent:

   

   ALA4285617

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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

Calculated Properties

Molecular Weight: 279.27

Molecular Weight (Monoisotopic): 279.1019

AlogP: 0.11

#Rotatable Bonds: 2

Polar Surface Area: 104.53

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.96

CX Basic pKa: 6.18

CX LogP: -1.45

CX LogD: -1.48

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.58

Np Likeness Score: 0.48

References

1. Liu C, Chen Q, Cardinale S, Bowlin TL, Schneller SW..  (2018)  6'-Fluoro-3-deazaneplanocin: Synthesis and antiviral properties, including Ebola.,  28  (23-24): [PMID:30385162] [10.1016/j.bmcl.2018.10.030]

Source

Source(1):

• Scientific Literature