2-(3-(4-Chlorophenyl)-9H-carbazol-9-yl)-N-(3-methoxybenzyl)-N-methylacetamide

ID: ALA4536533

PubChem CID: 155548339

Max Phase: Preclinical

Molecular Formula: C29H25ClN2O2

Molecular Weight: 468.98

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(CN(C)C(=O)Cn2c3ccccc3c3cc(-c4ccc(Cl)cc4)ccc32)c1

Standard InChI:  InChI=1S/C29H25ClN2O2/c1-31(18-20-6-5-7-24(16-20)34-2)29(33)19-32-27-9-4-3-8-25(27)26-17-22(12-15-28(26)32)21-10-13-23(30)14-11-21/h3-17H,18-19H2,1-2H3

Standard InChI Key:  ASDBAVZYYIJBNG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   29.5551  -14.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.1965  -10.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.9065  -11.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2539  -15.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.0501  -15.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8892  -17.5125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4536533

   ---

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: 468.98

Molecular Weight (Monoisotopic): 468.1605

AlogP: 6.78

#Rotatable Bonds: 6

Polar Surface Area: 34.47

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.25

CX LogD: 6.25

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.27

Np Likeness Score: -1.30

References

1. Cheng HWA, Sokias R, Werry EL, Ittner LM, Reekie TA, Du J, Gao Q, Hibbs DE, Kassiou M..  (2019)  First Nondiscriminating Translocator Protein Ligands Produced from a Carbazole Scaffold.,  62  (17): [PMID:31419132] [10.1021/acs.jmedchem.9b00980]

Source

Source(1):

• Scientific Literature