ID: ALA3355006

Max Phase: Preclinical

Molecular Formula: C20H25N7O

Molecular Weight: 379.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)n1nc(-c2cnc(N)c3cn[nH]c23)cc1[C@H]1[C@@H]2CN(C3COC3)C[C@@H]21

Standard InChI:  InChI=1S/C20H25N7O/c1-10(2)27-17(18-14-6-26(7-15(14)18)11-8-28-9-11)3-16(25-27)12-4-22-20(21)13-5-23-24-19(12)13/h3-5,10-11,14-15,18H,6-9H2,1-2H3,(H2,21,22)(H,23,24)/t14-,15+,18+

Standard InChI Key:  HTNKTPXNQZIMGF-HWWDLCQESA-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: 379.47

Molecular Weight (Monoisotopic): 379.2121

AlogP: 2.03

#Rotatable Bonds: 4

Polar Surface Area: 97.88

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.59

CX Basic pKa: 7.95

CX LogP: 0.11

CX LogD: -0.27

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.72

Np Likeness Score: -0.71

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