3-(1-Benzyl-1H-tetrazol-5-yl)-1-(phenyl)-beta-carboline

ID: ALA4475631

PubChem CID: 155538043

Max Phase: Preclinical

Molecular Formula: C25H18N6

Molecular Weight: 402.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(Cn2nnnc2-c2cc3c([nH]c4ccccc43)c(-c3ccccc3)n2)cc1

Standard InChI:  InChI=1S/C25H18N6/c1-3-9-17(10-4-1)16-31-25(28-29-30-31)22-15-20-19-13-7-8-14-21(19)26-24(20)23(27-22)18-11-5-2-6-12-18/h1-15,26H,16H2

Standard InChI Key:  AFDXKGQYLTVDEP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   25.3246  -13.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.7332  -11.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.3459   -9.4832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1732   -8.6845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3602   -8.6019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0305   -9.3496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   27.7127  -13.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.1205  -13.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2041  -12.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5431  -12.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2318   -9.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6829   -8.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9368   -8.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3886   -7.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5890   -7.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3404   -8.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8903   -9.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 19  1  0
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 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4475631

   ---

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: 402.46

Molecular Weight (Monoisotopic): 402.1593

AlogP: 5.08

#Rotatable Bonds: 4

Polar Surface Area: 72.28

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.46

CX Basic pKa: ┄

CX LogP: 5.42

CX LogD: 5.42

Aromatic Rings: 6

Heavy Atoms: 31

QED Weighted: 0.45

Np Likeness Score: -1.03

References

1. Panice MR, Lopes SMM, Figueiredo MC, Goes Ruiz ALT, Foglio MA, Nazari Formagio AS, Sarragiotto MH, Pinho E Melo TMVD..  (2019)  New 3-tetrazolyl-β-carbolines and β-carboline-3-carboxylates with anti-cancer activity.,  179  [PMID:31247374] [10.1016/j.ejmech.2019.05.085]

Source

Source(1):

• Scientific Literature