ID: ALA3214619

Max Phase: Preclinical

Molecular Formula: C16H20F2N2O3

Molecular Weight: 326.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CO/N=C/c1ccc(OC(F)F)cc1)NC1CCCCC1

Standard InChI:  InChI=1S/C16H20F2N2O3/c17-16(18)23-14-8-6-12(7-9-14)10-19-22-11-15(21)20-13-4-2-1-3-5-13/h6-10,13,16H,1-5,11H2,(H,20,21)/b19-10+

Standard InChI Key:  RQQGYYQQLXHJFK-VXLYETTFSA-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: 326.34

Molecular Weight (Monoisotopic): 326.1442

AlogP: 3.09

#Rotatable Bonds: 7

Polar Surface Area: 59.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.08

CX LogP: 3.54

CX LogD: 3.54

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.62

Np Likeness Score: -1.78

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays