ID: ALA3214082

Max Phase: Preclinical

Molecular Formula: C19H18FN3O2

Molecular Weight: 339.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)N/N=C/c1cn(Cc2ccc(F)cc2)c2ccccc12

Standard InChI:  InChI=1S/C19H18FN3O2/c1-2-25-19(24)22-21-11-15-13-23(18-6-4-3-5-17(15)18)12-14-7-9-16(20)10-8-14/h3-11,13H,2,12H2,1H3,(H,22,24)/b21-11+

Standard InChI Key:  RNFYVYRTQSJAHW-SRZZPIQSSA-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: 339.37

Molecular Weight (Monoisotopic): 339.1383

AlogP: 3.91

#Rotatable Bonds: 5

Polar Surface Area: 55.62

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.65

CX Basic pKa: 0.89

CX LogP: 4.27

CX LogD: 4.27

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.57

Np Likeness Score: -1.92

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays