2-chloro-3-(cyclohexylamino)-5-phenyl-2,3-dihydro-1H-inden-1-one

ID: ALA5286796

Chembl Id: CHEMBL5286796

Max Phase: Preclinical

Molecular Formula: C21H22ClNO

Molecular Weight: 339.87

Names and Identifiers

Canonical SMILES:  O=C1c2ccc(-c3ccccc3)cc2C(NC2CCCCC2)C1Cl

Standard InChI:  InChI=1S/C21H22ClNO/c22-19-20(23-16-9-5-2-6-10-16)18-13-15(11-12-17(18)21(19)24)14-7-3-1-4-8-14/h1,3-4,7-8,11-13,16,19-20,23H,2,5-6,9-10H2

Standard InChI Key:  YJUMITZTMJDTNJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5286796

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 339.87

Molecular Weight (Monoisotopic): 339.1390

AlogP: 5.12

#Rotatable Bonds: 3

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.01

CX LogP: 5.17

CX LogD: 4.47

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.79

Np Likeness Score: 0.18

References

1. Perry GS, Das M, Woon ECY..  (2021)  Inhibition of AlkB Nucleic Acid Demethylases: Promising New Epigenetic Targets.,  64  (23.0): [PMID:34792334] [10.1021/acs.jmedchem.1c01694]

Source

Source(1):

• Scientific Literature