7-phenyl-N4-(p-tolyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine

ID: ALA5285133

Chembl Id: CHEMBL5285133

Max Phase: Preclinical

Molecular Formula: C18H16N6

Molecular Weight: 316.37

Names and Identifiers

Canonical SMILES:  Cc1ccc(Nc2nc(N)nc3cc(-c4ccccc4)nn23)cc1

Standard InChI:  InChI=1S/C18H16N6/c1-12-7-9-14(10-8-12)20-18-22-17(19)21-16-11-15(23-24(16)18)13-5-3-2-4-6-13/h2-11H,1H3,(H3,19,20,21,22)

Standard InChI Key:  WSIJUPUWACMKBX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5285133

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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: 316.37

Molecular Weight (Monoisotopic): 316.1436

AlogP: 3.43

#Rotatable Bonds: 3

Polar Surface Area: 81.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.95

CX LogP: 4.49

CX LogD: 4.49

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.61

Np Likeness Score: -1.54

References

1. Alizadeh SR, Ebrahimzadeh MA..  (2021)  Pyrazolotriazines: Biological activities, synthetic strategies and recent developments.,  223  [PMID:34147747] [10.1016/j.ejmech.2021.113537]

Source

Source(1):

• Scientific Literature