Tert-butyl ((1-(2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridine-7-yl)pyrrolidin-3-yl)methyl)carbamate

ID: ALA4571313

Chembl Id: CHEMBL4571313

PubChem CID: 140914557

Max Phase: Preclinical

Molecular Formula: C25H31ClN4O4

Molecular Weight: 487.00

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c(-c2cn3ccc(N4CCC(CNC(=O)OC(C)(C)C)C4)cc3n2)cc1Cl

Standard InChI:  InChI=1S/C25H31ClN4O4/c1-25(2,3)34-24(31)27-13-16-6-8-29(14-16)17-7-9-30-15-20(28-23(30)10-17)18-11-19(26)22(33-5)12-21(18)32-4/h7,9-12,15-16H,6,8,13-14H2,1-5H3,(H,27,31)

Standard InChI Key:  AIHWSSUTKSQEOH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4571313

   ---

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: 487.00

Molecular Weight (Monoisotopic): 486.2034

AlogP: 5.02

#Rotatable Bonds: 6

Polar Surface Area: 77.33

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.26

CX LogP: 3.95

CX LogD: 3.95

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.53

Np Likeness Score: -1.50

References

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

Source

Source(1):

• Patent Bioactivity Data