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

ID: ALA4483091

Chembl Id: CHEMBL4483091

PubChem CID: 135334899

Max Phase: Preclinical

Molecular Formula: C29H29ClN4O3

Molecular Weight: 517.03

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c(-c2cn3ccc(N[C@H]4C[C@H]5CC[C@@H](C4)N5C(=O)c4ccccc4)cc3n2)cc1Cl

Standard InChI:  InChI=1S/C29H29ClN4O3/c1-36-26-16-27(37-2)24(30)15-23(26)25-17-33-11-10-19(14-28(33)32-25)31-20-12-21-8-9-22(13-20)34(21)29(35)18-6-4-3-5-7-18/h3-7,10-11,14-17,20-22,31H,8-9,12-13H2,1-2H3/t20-,21+,22-

Standard InChI Key:  LEBUEJCJKCPGQV-KOUNCHBCSA-N

Alternative Forms

1. Parent:

   

   ALA4483091

   ---

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: 517.03

Molecular Weight (Monoisotopic): 516.1928

AlogP: 5.92

#Rotatable Bonds: 6

Polar Surface Area: 68.10

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.27

CX LogP: 4.19

CX LogD: 4.18

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.34

Np Likeness Score: -1.13

References

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

Source

Source(1):

• Patent Bioactivity Data