N-benzhydryl-N-methyl-1H-benzo[d][1,2,3]triazole-1-carboxamide

ID: ALA3330891

PubChem CID: 118713290

Max Phase: Preclinical

Molecular Formula: C21H18N4O

Molecular Weight: 342.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C(=O)n1nnc2ccccc21)C(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C21H18N4O/c1-24(21(26)25-19-15-9-8-14-18(19)22-23-25)20(16-10-4-2-5-11-16)17-12-6-3-7-13-17/h2-15,20H,1H3

Standard InChI Key:  LWHMKDVCVRDPFH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -0.1307   -3.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338   -4.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0089   -4.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0034   -2.3015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7796   -2.6131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -2.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1834   -2.6230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802   -2.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3370   -2.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284   -3.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4713   -1.3432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8818   -1.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5994   -0.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6013   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8897    0.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1745   -0.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1761   -0.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3330891

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 342.40

Molecular Weight (Monoisotopic): 342.1481

AlogP: 4.12

#Rotatable Bonds: 3

Polar Surface Area: 51.02

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.24

CX LogD: 4.24

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.56

Np Likeness Score: -1.20

References

1. Pavić K, Perković I, Cindrić M, Pranjić M, Martin-Kleiner I, Kralj M, Schols D, Hadjipavlou-Litina D, Katsori AM, Zorc B..  (2014)  Novel semicarbazides and ureas of primaquine with bulky aryl or hydroxyalkyl substituents: synthesis, cytostatic and antioxidative activity.,  86  [PMID:25203780] [10.1016/j.ejmech.2014.09.013]

Source

Source(1):

• Scientific Literature