1-phenyl-N-(pyridin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxamide

ID: ALA5179097

PubChem CID: 141396120

Max Phase: Preclinical

Molecular Formula: C23H16N4O

Molecular Weight: 364.41

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccccn1)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1

Standard InChI:  InChI=1S/C23H16N4O/c28-23(27-20-12-6-7-13-24-20)19-14-17-16-10-4-5-11-18(16)25-22(17)21(26-19)15-8-2-1-3-9-15/h1-14,25H,(H,24,27,28)

Standard InChI Key:  ZKSGZWXAODXSJE-UHFFFAOYSA-N

Molfile:  

 
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   -0.8962   -0.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5496   -0.9665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2171   -0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4956   -0.0602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6129    2.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6178    1.1070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1982    1.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860    2.4800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651    3.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9943    1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5179097

   ---

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: 364.41

Molecular Weight (Monoisotopic): 364.1324

AlogP: 5.03

#Rotatable Bonds: 3

Polar Surface Area: 70.67

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.13

CX Basic pKa: 2.65

CX LogP: 4.76

CX LogD: 4.76

Aromatic Rings: 5

Heavy Atoms: 28

QED Weighted: 0.47

Np Likeness Score: -0.85

References

1. Dai JK, Dan WJ, Wan JB..  (2022)  Natural and synthetic β-carboline as a privileged antifungal scaffolds.,  229  [PMID:34954591] [10.1016/j.ejmech.2021.114057]

Source

Source(1):

• Scientific Literature