N4-(3-(dimethylamino)propyl)-7-phenylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine

ID: ALA5271974

Chembl Id: CHEMBL5271974

Max Phase: Preclinical

Molecular Formula: C16H21N7

Molecular Weight: 311.39

Names and Identifiers

Canonical SMILES:  CN(C)CCCNc1nc(N)nc2cc(-c3ccccc3)nn12

Standard InChI:  InChI=1S/C16H21N7/c1-22(2)10-6-9-18-16-20-15(17)19-14-11-13(21-23(14)16)12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3,(H3,17,18,19,20)

Standard InChI Key:  WICDHIIRVNIUEM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5271974

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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: 311.39

Molecular Weight (Monoisotopic): 311.1858

AlogP: 1.74

#Rotatable Bonds: 6

Polar Surface Area: 84.37

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.40

CX LogP: 2.09

CX LogD: 0.10

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.67

Np Likeness Score: -1.68

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