ID: ALA3195521

Max Phase: Preclinical

Molecular Formula: C17H18FN9O3

Molecular Weight: 415.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2F)c1CN1CCOCC1

Standard InChI:  InChI=1S/C17H18FN9O3/c18-12-4-2-1-3-11(12)9-20-22-17(28)14-13(10-26-5-7-29-8-6-26)27(25-21-14)16-15(19)23-30-24-16/h1-4,9H,5-8,10H2,(H2,19,23)(H,22,28)/b20-9+

Standard InChI Key:  MJXABYHIOCWBSS-AWQFTUOYSA-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: 415.39

Molecular Weight (Monoisotopic): 415.1517

AlogP: -0.03

#Rotatable Bonds: 6

Polar Surface Area: 149.58

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.59

CX Basic pKa: 4.25

CX LogP: 0.79

CX LogD: 0.76

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.42

Np Likeness Score: -2.79

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays