ID: ALA5175881

Max Phase: Preclinical

Molecular Formula: C10H7FN2O2

Molecular Weight: 206.18

Representations

Canonical SMILES:  C#CCOc1ncc(F)c(OCC#C)n1

Standard InChI:  InChI=1S/C10H7FN2O2/c1-3-5-14-9-8(11)7-12-10(13-9)15-6-4-2/h1-2,7H,5-6H2

Standard InChI Key:  UEJQGOKMPMUMTO-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 206.18

Molecular Weight (Monoisotopic): 206.0492

AlogP: 0.64

#Rotatable Bonds: 4

Polar Surface Area: 44.24

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.56

CX LogP: 1.61

CX LogD: 1.61

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.68

Np Likeness Score: -1.42

References

1. Adam C, Bray TL, Pérez-López AM, Tan EH, Rubio-Ruiz B, Baillache DJ, Houston DR, Salji MJ, Leung HY, Unciti-Broceta A..  (2022)  A 5-FU Precursor Designed to Evade Anabolic and Catabolic Drug Pathways and Activated by Pd Chemistry In Vitro and In Vivo.,  65  (1.0): [PMID:34979089] [10.1021/acs.jmedchem.1c01733]

Source

Source(1):

• Scientific Literature