ID: ALA3604367

Max Phase: Preclinical

Molecular Formula: C11H13FN4O3

Molecular Weight: 268.25

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C11H13FN4O3/c12-7-2-4-8(11(13)15-7)14-3-16(4)5-1-6(17)10(19)9(5)18/h2-3,5-6,9-10,17-19H,1H2,(H2,13,15)/t5-,6+,9+,10-/m1/s1

Standard InChI Key:  QTHFZXQQQMFMRD-OFLNYADTSA-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: 268.25

Molecular Weight (Monoisotopic): 268.0972

AlogP: -0.82

#Rotatable Bonds: 1

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: 12.95

CX Basic pKa: 3.76

CX LogP: -1.38

CX LogD: -1.38

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.50

Np Likeness Score: 0.55

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]

Source

Source(1):

• Scientific Literature