4-(2-(4-2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridine-7-yl)piperazin-1-yl)pyrimidin-4-yl)morpholine

ID: ALA4513600

PubChem CID: 135335530

Max Phase: Preclinical

Molecular Formula: C27H30ClN7O3

Molecular Weight: 536.04

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c(-c2cn3ccc(N4CCN(c5nccc(N6CCOCC6)n5)CC4)cc3n2)cc1Cl

Standard InChI:  InChI=1S/C27H30ClN7O3/c1-36-23-17-24(37-2)21(28)16-20(23)22-18-35-6-4-19(15-26(35)30-22)32-7-9-34(10-8-32)27-29-5-3-25(31-27)33-11-13-38-14-12-33/h3-6,15-18H,7-14H2,1-2H3

Standard InChI Key:  DAYAQFNKPUXICV-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4513600

   ---

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: 536.04

Molecular Weight (Monoisotopic): 535.2099

AlogP: 3.63

#Rotatable Bonds: 6

Polar Surface Area: 80.49

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.87

CX LogP: 4.17

CX LogD: 4.05

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.37

Np Likeness Score: -1.68

References

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

Source

Source(1):

• Patent Bioactivity Data