4-(4-(2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridine-7-yl)piperazin-1-yl)-N-methyl-1,3,5-triazin-2-amine

ID: ALA4591836

Chembl Id: CHEMBL4591836

PubChem CID: 135335404

Max Phase: Preclinical

Molecular Formula: C23H25ClN8O2

Molecular Weight: 480.96

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNc1ncnc(N2CCN(c3ccn4cc(-c5cc(Cl)c(OC)cc5OC)nc4c3)CC2)n1

Standard InChI:  InChI=1S/C23H25ClN8O2/c1-25-22-26-14-27-23(29-22)31-8-6-30(7-9-31)15-4-5-32-13-18(28-21(32)10-15)16-11-17(24)20(34-3)12-19(16)33-2/h4-5,10-14H,6-9H2,1-3H3,(H,25,26,27,29)

Standard InChI Key:  HAXWECKMZWOIGB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4591836

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 480.96

Molecular Weight (Monoisotopic): 480.1789

AlogP: 3.23

#Rotatable Bonds: 6

Polar Surface Area: 92.94

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.24

CX LogP: 3.64

CX LogD: 3.61

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.45

Np Likeness Score: -1.45

References

1.  (2018)  Bicyclic compound and use thereof for inhibiting suv39h2, 

Source

Source(1):

• Patent Bioactivity Data