N-Ethyl-N-(3-methoxybenzyl)-2-(3-(4-methoxyphenyl)-9H-carbazol-9-yl)acetamide

ID: ALA4532562

PubChem CID: 155547788

Max Phase: Preclinical

Molecular Formula: C31H30N2O3

Molecular Weight: 478.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(Cc1cccc(OC)c1)C(=O)Cn1c2ccccc2c2cc(-c3ccc(OC)cc3)ccc21

Standard InChI:  InChI=1S/C31H30N2O3/c1-4-32(20-22-8-7-9-26(18-22)36-3)31(34)21-33-29-11-6-5-10-27(29)28-19-24(14-17-30(28)33)23-12-15-25(35-2)16-13-23/h5-19H,4,20-21H2,1-3H3

Standard InChI Key:  XPMXYBXIOCDXNX-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4532562

   ---

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: 478.59

Molecular Weight (Monoisotopic): 478.2256

AlogP: 6.53

#Rotatable Bonds: 8

Polar Surface Area: 43.70

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.85

CX LogD: 5.85

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.25

Np Likeness Score: -1.14

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