(1-Benzyl-1H-1,2,3-triazol-4-yl)(4-tosylpiperazin-1-yl)methanone

ID: ALA4757392

PubChem CID: 31769958

Max Phase: Preclinical

Molecular Formula: C21H23N5O3S

Molecular Weight: 425.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cn(Cc4ccccc4)nn3)CC2)cc1

Standard InChI:  InChI=1S/C21H23N5O3S/c1-17-7-9-19(10-8-17)30(28,29)26-13-11-24(12-14-26)21(27)20-16-25(23-22-20)15-18-5-3-2-4-6-18/h2-10,16H,11-15H2,1H3

Standard InChI Key:  UGYBSUYEQOXQNX-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4757392

   (1-Benzyltriazol-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone

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: 425.51

Molecular Weight (Monoisotopic): 425.1522

AlogP: 1.78

#Rotatable Bonds: 5

Polar Surface Area: 88.40

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.63

CX LogD: 2.63

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.62

Np Likeness Score: -2.32

References

1. Manasa, Kesari Lakshmi, Thatikonda, Sowjanya, Sigalapalli, Dilep Kumar, Vuppaladadium, Sowmya, Devi, Ganthala Parimala, Godugu, Chandraiah, Alvala, Mallika, Nagesh, Narayana, Babu, Bathini Nagendra.  (2020)  Design and synthesis of substituted (1-(benzyl)-1H-1,2,3-triazol-4-yl)(piperazin-1-yl)methanone conjugates: study on their apoptosis inducing ability and tubulin polymerization inhibition,  11  (11): [PMID:34095841] [10.1039/d0md00162g]

Source

Source(1):

• Scientific Literature