1-[3-[(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl)methyl]phenyl]ethanone

ID: ALA5277005

Chembl Id: CHEMBL5277005

Max Phase: Preclinical

Molecular Formula: C22H23NO

Molecular Weight: 317.43

Names and Identifiers

Canonical SMILES:  CC(=O)c1cccc(CC2CCCc3c2[nH]c2ccc(C)cc32)c1

Standard InChI:  InChI=1S/C22H23NO/c1-14-9-10-21-20(11-14)19-8-4-7-18(22(19)23-21)13-16-5-3-6-17(12-16)15(2)24/h3,5-6,9-12,18,23H,4,7-8,13H2,1-2H3

Standard InChI Key:  JYHABMLDEAUPNJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5277005

   ---

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: 317.43

Molecular Weight (Monoisotopic): 317.1780

AlogP: 5.34

#Rotatable Bonds: 3

Polar Surface Area: 32.86

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.30

CX LogD: 5.30

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.65

Np Likeness Score: -0.05

References

1. Mancini RS, Barden CJ, Weaver DF, Reed MA..  (2021)  Furazans in Medicinal Chemistry.,  64  (4.0): [PMID:33569941] [10.1021/acs.jmedchem.0c01901]

Source

Source(1):

• Scientific Literature