2-(3,4-Dihydro-1-phenyl-1H-pyrido[3,4-b]indol-2(9H)-yl)-N-(naphthalen-1-yl)acetamide

ID: ALA4776364

PubChem CID: 162643578

Max Phase: Preclinical

Molecular Formula: C29H25N3O

Molecular Weight: 431.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CN1CCc2c([nH]c3ccccc23)C1c1ccccc1)Nc1cccc2ccccc12

Standard InChI:  InChI=1S/C29H25N3O/c33-27(30-25-16-8-12-20-9-4-5-13-22(20)25)19-32-18-17-24-23-14-6-7-15-26(23)31-28(24)29(32)21-10-2-1-3-11-21/h1-16,29,31H,17-19H2,(H,30,33)

Standard InChI Key:  RGRQPEDFCPVGDT-UHFFFAOYSA-N

Molfile:  

 
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 33 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4776364

   ---

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: 431.54

Molecular Weight (Monoisotopic): 431.1998

AlogP: 5.91

#Rotatable Bonds: 4

Polar Surface Area: 48.13

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.86

CX Basic pKa: 5.46

CX LogP: 5.66

CX LogD: 5.65

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.37

Np Likeness Score: -0.89

References

1. Ashok P,Chander S,Tejería A,García-Calvo L,Balaña-Fouce R,Murugesan S.  (2016)  Synthesis and anti-leishmanial evaluation of 1-phenyl-2,3,4,9-tetrahydro-1H-β-carboline derivatives against Leishmania infantum.,  123  [PMID:27541264] [10.1016/j.ejmech.2016.08.014]

Source

Source(1):

• Scientific Literature