ID: ALA3604363

Max Phase: Preclinical

Molecular Formula: C12H13FN4O3

Molecular Weight: 280.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(F)cc2c1ncn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C12H13FN4O3/c13-8-2-6-9(12(14)16-8)15-4-17(6)7-1-5(3-18)10(19)11(7)20/h1-2,4,7,10-11,18-20H,3H2,(H2,14,16)/t7-,10-,11+/m1/s1

Standard InChI Key:  OJVCXSPIMJTDOJ-ONOSFVFSSA-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: 280.26

Molecular Weight (Monoisotopic): 280.0972

AlogP: -0.65

#Rotatable Bonds: 2

Polar Surface Area: 117.42

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.08

CX Basic pKa: 4.11

CX LogP: -1.31

CX LogD: -1.32

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.43

Np Likeness Score: 0.69

References

1. Liu C, Chen Q, Gorden JD, Schneller SW..  (2015)  2- and 3-Fluoro-3-deazaneplanocins, 2-fluoro-3-deazaaristeromycins, and 3-methyl-3-deazaneplanocin: Synthesis and antiviral properties.,  23  (17): [PMID:26260336] [10.1016/j.bmc.2015.07.039]

2. Liu C, Chen Q, Schneller SW..  (2023)  2- and 3-Fluoro-3-deaza-1',6'-isoneplanocin: Synthesis and antiviral properties (including Ebola and Marburg).,  85  [PMID:36898483] [10.1016/j.bmcl.2023.129219]

Source

Source(1):

• Scientific Literature