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

ID: ALA4528608

PubChem CID: 155544886

Max Phase: Preclinical

Molecular Formula: C25H17FN6

Molecular Weight: 420.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Fc1ccc(-c2nc(-c3nnnn3Cc3ccccc3)cc3c2[nH]c2ccccc23)cc1

Standard InChI:  InChI=1S/C25H17FN6/c26-18-12-10-17(11-13-18)23-24-20(19-8-4-5-9-21(19)27-24)14-22(28-23)25-29-30-31-32(25)15-16-6-2-1-3-7-16/h1-14,27H,15H2

Standard InChI Key:  MMAKLTRZWCGJMX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   35.3084   -6.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   38.5269   -5.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2156   -3.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6666   -2.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9206   -1.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3724   -1.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5727   -1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3242   -2.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   39.7657   -7.5872    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0
 30 31  2  0
 31 26  1  0
 22 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4528608

   ---

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: 420.45

Molecular Weight (Monoisotopic): 420.1499

AlogP: 5.22

#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: 12.48

CX Basic pKa: ┄

CX LogP: 5.56

CX LogD: 5.56

Aromatic Rings: 6

Heavy Atoms: 32

QED Weighted: 0.42

Np Likeness Score: -1.27

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