SID22413033

ID: ALA2006628

Chembl Id: CHEMBL2006628

PubChem CID: 9629709

Max Phase: Preclinical

Molecular Formula: C20H26N6O2

Molecular Weight: 382.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c1

Standard InChI:  InChI=1S/C20H26N6O2/c1-16-3-2-4-17(13-16)15-21-24-18-14-19(25-5-9-27-10-6-25)23-20(22-18)26-7-11-28-12-8-26/h2-4,13-15H,5-12H2,1H3,(H,22,23,24)/b21-15+

Standard InChI Key:  HCZJUQSIPQYTBZ-RCCKNPSSSA-N

Alternative Forms

1. Parent:

   

   ALA2006628

   3-Methylbenzaldehyde (2,6-dimorpholin-4-ylpyrimidin-4-yl)hydrazone

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

Calculated Properties

Molecular Weight: 382.47

Molecular Weight (Monoisotopic): 382.2117

AlogP: 1.90

#Rotatable Bonds: 5

Polar Surface Area: 75.11

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.06

CX LogP: 4.04

CX LogD: 4.03

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.63

Np Likeness Score: -1.95

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays