ID: ALA3355005

Max Phase: Preclinical

Molecular Formula: C22H24F3N5O

Molecular Weight: 431.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)n1nc(-c2cnc3[nH]cc(C(F)(F)F)c3c2)cc1[C@H]1[C@@H]2CN(C3COC3)C[C@@H]21

Standard InChI:  InChI=1S/C22H24F3N5O/c1-11(2)30-19(20-15-7-29(8-16(15)20)13-9-31-10-13)4-18(28-30)12-3-14-17(22(23,24)25)6-27-21(14)26-5-12/h3-6,11,13,15-16,20H,7-10H2,1-2H3,(H,26,27)/t15-,16+,20+

Standard InChI Key:  MZUKCHWHYOQJRJ-IGOJGBNBSA-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: 431.46

Molecular Weight (Monoisotopic): 431.1933

AlogP: 4.07

#Rotatable Bonds: 4

Polar Surface Area: 58.97

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.20

CX Basic pKa: 8.11

CX LogP: 2.88

CX LogD: 2.10

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.68

Np Likeness Score: -0.70

References

1. Abdel-Magid AF..  (2015)  Dual leucine zipper kinase inhibitors: potential treatments for neurodegenerative diseases.,  6  (1): [PMID:25589918] [10.1021/ml500347s]

2.  (2014)  3-substituted pyrazoles and use as dlk inhibitors, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data