N-(3-Methoxybenzyl)-N-methyl-2-(3-phenyl-9H-carbazol-9-yl)acetamide

ID: ALA4560218

PubChem CID: 155558424

Max Phase: Preclinical

Molecular Formula: C29H26N2O2

Molecular Weight: 434.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(CN(C)C(=O)Cn2c3ccccc3c3cc(-c4ccccc4)ccc32)c1

Standard InChI:  InChI=1S/C29H26N2O2/c1-30(19-21-9-8-12-24(17-21)33-2)29(32)20-31-27-14-7-6-13-25(27)26-18-23(15-16-28(26)31)22-10-4-3-5-11-22/h3-18H,19-20H2,1-2H3

Standard InChI Key:  PQLFAOJJKWOKRN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   20.7541   -1.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4560218

   ---

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: 434.54

Molecular Weight (Monoisotopic): 434.1994

AlogP: 6.13

#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: 5.65

CX LogD: 5.65

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.32

Np Likeness Score: -1.17

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