2-(5-chloro-2,4-dimethoxyphenyl)-7-(4-(cyclopropylsulfonyl)-1,4-diazepan-1-yl)imidazo[1,2-a]pyridine

ID: ALA4513575

PubChem CID: 135334932

Max Phase: Preclinical

Molecular Formula: C23H27ClN4O4S

Molecular Weight: 491.01

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c(-c2cn3ccc(N4CCCN(S(=O)(=O)C5CC5)CC4)cc3n2)cc1Cl

Standard InChI:  InChI=1S/C23H27ClN4O4S/c1-31-21-14-22(32-2)19(24)13-18(21)20-15-27-9-6-16(12-23(27)25-20)26-7-3-8-28(11-10-26)33(29,30)17-4-5-17/h6,9,12-15,17H,3-5,7-8,10-11H2,1-2H3

Standard InChI Key:  WMECKPMZXCXLHT-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4513575

   ---

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: 491.01

Molecular Weight (Monoisotopic): 490.1442

AlogP: 3.68

#Rotatable Bonds: 6

Polar Surface Area: 76.38

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.26

CX LogP: 2.59

CX LogD: 2.59

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.52

Np Likeness Score: -1.72

References

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

Source

Source(1):

• Patent Bioactivity Data