1-cyclooctyl-3-(3,7-dimethyl-4H-pyrazolo[3,4-e][1,2,4]triazin-4-yl)thiourea

ID: ALA5265916

Chembl Id: CHEMBL5265916

Max Phase: Preclinical

Molecular Formula: C15H23N7S

Molecular Weight: 333.47

Names and Identifiers

Canonical SMILES:  Cc1nnc2n(NC(=S)NC3CCCCCCC3)c(C)nnc1-2

Standard InChI:  InChI=1S/C15H23N7S/c1-10-13-14(20-17-10)22(11(2)18-19-13)21-15(23)16-12-8-6-4-3-5-7-9-12/h12H,3-9H2,1-2H3,(H2,16,21,23)

Standard InChI Key:  XLGYFZTVPJYIIX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5265916

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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: 333.47

Molecular Weight (Monoisotopic): 333.1736

AlogP: 2.32

#Rotatable Bonds: 2

Polar Surface Area: 80.55

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.42

CX Basic pKa: 0.28

CX LogP: 0.91

CX LogD: 0.91

Aromatic Rings: 0

Heavy Atoms: 23

QED Weighted: 0.82

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