ID: ALA1380143

Max Phase: Preclinical

Molecular Formula: C16H15FN4O3

Molecular Weight: 330.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCn1c(Oc2ccccc2F)nc2c1c(=O)n(C)c(=O)n2C

Standard InChI:  InChI=1S/C16H15FN4O3/c1-4-9-21-12-13(19(2)16(23)20(3)14(12)22)18-15(21)24-11-8-6-5-7-10(11)17/h4-8H,1,9H2,2-3H3

Standard InChI Key:  BQEYVDDGYNNMTQ-UHFFFAOYSA-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: 330.32

Molecular Weight (Monoisotopic): 330.1128

AlogP: 1.55

#Rotatable Bonds: 4

Polar Surface Area: 71.05

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.51

CX LogD: 2.51

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.68

Np Likeness Score: -1.60

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays