isopropyl 1-(naphthalen-1-yl)-9H-pyrido[3,4-b]indole-3-carboxylate

ID: ALA5267462

Max Phase: Preclinical

Molecular Formula: C25H20N2O2

Molecular Weight: 380.45

Names and Identifiers

Canonical SMILES:  CC(C)OC(=O)c1cc2c([nH]c3ccccc32)c(-c2cccc3ccccc23)n1

Standard InChI:  InChI=1S/C25H20N2O2/c1-15(2)29-25(28)22-14-20-18-11-5-6-13-21(18)26-24(20)23(27-22)19-12-7-9-16-8-3-4-10-17(16)19/h3-15,26H,1-2H3

Standard InChI Key:  ZJLOWDKUDHWJLF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    0.4927    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927    0.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064    1.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064    2.4687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6336    2.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102    1.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947    0.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102    0.1533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0117    0.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3472    1.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8667    2.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470    2.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5267462

   ---

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: 380.45

Molecular Weight (Monoisotopic): 380.1525

AlogP: 6.10

#Rotatable Bonds: 3

Polar Surface Area: 54.98

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.91

CX Basic pKa: 1.46

CX LogP: 5.86

CX LogD: 5.86

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.38

Np Likeness Score: -0.20

References

1. Luo B, Song X..  (2021)  A comprehensive overview of β-carbolines and its derivatives as anticancer agents.,  224  [PMID:34332400] [10.1016/j.ejmech.2021.113688]

Source

Source(1):

• Scientific Literature