(S)-tert-butyl 4-(((1-(2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridine-7-yl)piperidin-3-yl)amino)methyl)piperidine-1-carboxylate

ID: ALA4592335

Chembl Id: CHEMBL4592335

PubChem CID: 135335179

Max Phase: Preclinical

Molecular Formula: C31H42ClN5O4

Molecular Weight: 584.16

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c(-c2cn3ccc(N4CCC[C@H](NCC5CCN(C(=O)OC(C)(C)C)CC5)C4)cc3n2)cc1Cl

Standard InChI:  InChI=1S/C31H42ClN5O4/c1-31(2,3)41-30(38)35-12-8-21(9-13-35)18-33-22-7-6-11-36(19-22)23-10-14-37-20-26(34-29(37)15-23)24-16-25(32)28(40-5)17-27(24)39-4/h10,14-17,20-22,33H,6-9,11-13,18-19H2,1-5H3/t22-/m0/s1

Standard InChI Key:  XROMLJHKAUQVKB-QFIPXVFZSA-N

Alternative Forms

1. Parent:

   

   ALA4592335

   ---

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: 584.16

Molecular Weight (Monoisotopic): 583.2925

AlogP: 5.88

#Rotatable Bonds: 7

Polar Surface Area: 80.57

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.87

CX LogP: 4.68

CX LogD: 2.27

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.37

Np Likeness Score: -1.38

References

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

Source

Source(1):

• Patent Bioactivity Data