(S)-1-(2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridine-7-yl)-N-(cyclohexylmethyl)piperidin-3-amine

ID: ALA4571521

Chembl Id: CHEMBL4571521

PubChem CID: 135335512

Max Phase: Preclinical

Molecular Formula: C27H35ClN4O2

Molecular Weight: 483.06

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c(-c2cn3ccc(N4CCC[C@H](NCC5CCCCC5)C4)cc3n2)cc1Cl

Standard InChI:  InChI=1S/C27H35ClN4O2/c1-33-25-15-26(34-2)23(28)14-22(25)24-18-32-12-10-21(13-27(32)30-24)31-11-6-9-20(17-31)29-16-19-7-4-3-5-8-19/h10,12-15,18-20,29H,3-9,11,16-17H2,1-2H3/t20-/m0/s1

Standard InChI Key:  LLSYOISVBQYMBW-FQEVSTJZSA-N

Alternative Forms

1. Parent:

   

   ALA4571521

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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: 483.06

Molecular Weight (Monoisotopic): 482.2449

AlogP: 5.81

#Rotatable Bonds: 7

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: 10.17

CX LogP: 5.40

CX LogD: 2.75

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.46

Np Likeness Score: -1.26

References

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

Source

Source(1):

• Patent Bioactivity Data