4-(4-(4-(2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl)piperazin-1-yl)-1,3,5-triazin-2-yl)morpholine

ID: ALA4564616

Chembl Id: CHEMBL4564616

PubChem CID: 135335113

Max Phase: Preclinical

Molecular Formula: C26H29ClN8O3

Molecular Weight: 537.02

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c(-c2cn3ccc(N4CCN(c5ncnc(N6CCOCC6)n5)CC4)cc3n2)cc1Cl

Standard InChI:  InChI=1S/C26H29ClN8O3/c1-36-22-15-23(37-2)20(27)14-19(22)21-16-35-4-3-18(13-24(35)30-21)32-5-7-33(8-6-32)25-28-17-29-26(31-25)34-9-11-38-12-10-34/h3-4,13-17H,5-12H2,1-2H3

Standard InChI Key:  DZLQVDPQSVZKGF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4564616

   ---

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: 537.02

Molecular Weight (Monoisotopic): 536.2051

AlogP: 3.02

#Rotatable Bonds: 6

Polar Surface Area: 93.38

Molecular Species: NEUTRAL

HBA: 11

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.04

CX LogP: 4.06

CX LogD: 4.04

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.37

Np Likeness Score: -1.40

References

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

Source

Source(1):

• Patent Bioactivity Data