ID: ALA2147028

Max Phase: Preclinical

Molecular Formula: C19H19F3N4O2

Molecular Weight: 392.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)CC(=O)Nc1nn2cccnc2c1-c1ccc(OC(F)(F)F)cc1

Standard InChI:  InChI=1S/C19H19F3N4O2/c1-18(2,3)11-14(27)24-16-15(17-23-9-4-10-26(17)25-16)12-5-7-13(8-6-12)28-19(20,21)22/h4-10H,11H2,1-3H3,(H,24,25,27)

Standard InChI Key:  ZPWMAOSJDRLCFE-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: 392.38

Molecular Weight (Monoisotopic): 392.1460

AlogP: 4.67

#Rotatable Bonds: 4

Polar Surface Area: 68.52

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.02

CX Basic pKa: 0.12

CX LogP: 5.30

CX LogD: 5.30

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.70

Np Likeness Score: -1.51

References

1. Abdel-Magid AF..  (2012)  Potassium channel modulators as possible treatment for pain: patent highlight.,  3  (8): [PMID:24900517] [10.1021/ml300154z]

2. Osuma AT, Xu X, Wang Z, Van Camp JA, Freiberg GM..  (2019)  Design and evaluation of pyrazolopyrimidines as KCNQ channel modulators.,  29  (19): [PMID:31416667] [10.1016/j.bmcl.2019.08.007]

Source

Source(1):

• Scientific Literature