Tert-butyl 4-(1-(2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridine-7-yl)piperidine-4-carboxamido)piperidine-1-carboxylate

ID: ALA4573294

Chembl Id: CHEMBL4573294

PubChem CID: 135335166

Max Phase: Preclinical

Molecular Formula: C31H40ClN5O5

Molecular Weight: 598.14

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c(-c2cn3ccc(N4CCC(C(=O)NC5CCN(C(=O)OC(C)(C)C)CC5)CC4)cc3n2)cc1Cl

Standard InChI:  InChI=1S/C31H40ClN5O5/c1-31(2,3)42-30(39)36-13-8-21(9-14-36)33-29(38)20-6-11-35(12-7-20)22-10-15-37-19-25(34-28(37)16-22)23-17-24(32)27(41-5)18-26(23)40-4/h10,15-21H,6-9,11-14H2,1-5H3,(H,33,38)

Standard InChI Key:  QXXTWAVKLRECEO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4573294

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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: 598.14

Molecular Weight (Monoisotopic): 597.2718

AlogP: 5.40

#Rotatable Bonds: 6

Polar Surface Area: 97.64

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.26

CX LogP: 3.61

CX LogD: 3.60

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.41

Np Likeness Score: -1.56

References

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

Source

Source(1):

• Patent Bioactivity Data