(E)-3-benzyl-7-(2-benzylidenehydrazinyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine

ID: ALA5276547

Chembl Id: CHEMBL5276547

Max Phase: Preclinical

Molecular Formula: C18H15N7

Molecular Weight: 329.37

Names and Identifiers

Canonical SMILES:  C(=N/Nc1ncnc2c1nnn2Cc1ccccc1)\c1ccccc1

Standard InChI:  InChI=1S/C18H15N7/c1-3-7-14(8-4-1)11-21-23-17-16-18(20-13-19-17)25(24-22-16)12-15-9-5-2-6-10-15/h1-11,13H,12H2,(H,19,20,23)/b21-11+

Standard InChI Key:  NMVWYCSNTUSPBP-SRZZPIQSSA-N

Alternative Forms

1. Parent:

   

   ALA5276547

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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: 329.37

Molecular Weight (Monoisotopic): 329.1389

AlogP: 2.72

#Rotatable Bonds: 5

Polar Surface Area: 80.88

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.22

CX Basic pKa: 5.03

CX LogP: 4.02

CX LogD: 4.00

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.45

Np Likeness Score: -1.98

References

1. Jeremia L, Deprez BE, Dey D, Conn GL, Wuest WM..  (2023)  Ribosome-targeting antibiotics and resistance via ribosomal RNA methylation.,  14  (4): [PMID:37122541] [10.1039/d2md00459c]

Source

Source(1):

• Scientific Literature