1-(2-(4-(2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridine-7-yl)piperizin-1-yl)pyrimidin-5-yl)-N-methylpiperidin-4-amine

ID: ALA4564864

Chembl Id: CHEMBL4564864

PubChem CID: 135335556

Max Phase: Preclinical

Molecular Formula: C29H35ClN8O2

Molecular Weight: 563.11

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC1CCN(c2cnc(N3CCN(c4ccn5cc(-c6cc(Cl)c(OC)cc6OC)nc5c4)CC3)nc2)CC1

Standard InChI:  InChI=1S/C29H35ClN8O2/c1-31-20-4-7-35(8-5-20)22-17-32-29(33-18-22)37-12-10-36(11-13-37)21-6-9-38-19-25(34-28(38)14-21)23-15-24(30)27(40-3)16-26(23)39-2/h6,9,14-20,31H,4-5,7-8,10-13H2,1-3H3

Standard InChI Key:  CQZAODLTGVJACG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4564864

   ---

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: 563.11

Molecular Weight (Monoisotopic): 562.2572

AlogP: 3.98

#Rotatable Bonds: 7

Polar Surface Area: 83.29

Molecular Species: BASE

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.33

CX LogP: 3.43

CX LogD: 0.67

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.36

Np Likeness Score: -1.21

References

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

Source

Source(1):

• Patent Bioactivity Data