2-(5-chloro-2,4-dimethoxyphenyl)-N-((1R,3r,5S)-8-neopentyl-8-azabicyclo[3.2.1]octan-3-yl)imidazo[1,2-a]pyridine-7-amine

ID: ALA4521637

Chembl Id: CHEMBL4521637

PubChem CID: 155542627

Max Phase: Preclinical

Molecular Formula: C28H37ClN4O2

Molecular Weight: 497.08

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c(-c2cn3ccc(N[C@@H]4C[C@@H]5CC[C@](C)(C4)N5CC(C)(C)C)cc3n2)cc1Cl

Standard InChI:  InChI=1S/C28H37ClN4O2/c1-27(2,3)17-33-20-7-9-28(33,4)15-19(11-20)30-18-8-10-32-16-23(31-26(32)12-18)21-13-22(29)25(35-6)14-24(21)34-5/h8,10,12-14,16,19-20,30H,7,9,11,15,17H2,1-6H3/t19-,20+,28-/m1/s1

Standard InChI Key:  MRKXSVBCYUJKTE-NKQBKRSGSA-N

Alternative Forms

1. Parent:

   

   ALA4521637

   ---

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: 497.08

Molecular Weight (Monoisotopic): 496.2605

AlogP: 6.52

#Rotatable Bonds: 6

Polar Surface Area: 51.03

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.43

CX LogP: 5.01

CX LogD: 2.10

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.42

Np Likeness Score: -0.84

References

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

Source

Source(1):

• Patent Bioactivity Data