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

ID: ALA5290163

Chembl Id: CHEMBL5290163

Max Phase: Preclinical

Molecular Formula: C17H23N7S

Molecular Weight: 357.49

Names and Identifiers

Canonical SMILES:  Cc1nnc2n(NC(=S)NC3C4CC5CC(C4)CC3C5)c(C)nnc1-2

Standard InChI:  InChI=1S/C17H23N7S/c1-8-14-16(22-19-8)24(9(2)20-21-14)23-17(25)18-15-12-4-10-3-11(6-12)7-13(15)5-10/h10-13,15H,3-7H2,1-2H3,(H2,18,23,25)

Standard InChI Key:  VFQHLGVQLYRQSZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5290163

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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: 357.49

Molecular Weight (Monoisotopic): 357.1736

AlogP: 2.03

#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: 13.41

CX Basic pKa: 0.28

CX LogP: 0.40

CX LogD: 0.40

Aromatic Rings: 0

Heavy Atoms: 25

QED Weighted: 0.80

Np Likeness Score: -1.32

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