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1-(3-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)isoxazol-5-yl)ethanol

ID: ALA4096031

Chembl Id: CHEMBL4096031

PubChem CID: 137654616

Max Phase: Preclinical

Molecular Formula: C13H16N6O2

Molecular Weight: 288.31

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(O)c1cc(-c2nn(C(C)C)c3ncnc(N)c23)no1

Standard InChI: InChI=1S/C13H16N6O2/c1-6(2)19-13-10(12(14)15-5-16-13)11(17-19)8-4-9(7(3)20)21-18-8/h4-7,20H,1-3H3,(H2,14,15,16)

Standard InChI Key: ITFXSJIKNXDVJJ-UHFFFAOYSA-N

RET Tclin Tyrosine-protein kinase receptor RET (6732 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Ret Proto-oncogene tyrosine-protein kinase receptor Ret (12 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BaF3 (4657 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 288.31	Molecular Weight (Monoisotopic): 288.1335	AlogP: 1.70	#Rotatable Bonds: 3
Polar Surface Area: 115.88	Molecular Species: NEUTRAL	HBA: 8	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 13.31	CX Basic pKa: 3.58	CX LogP: 0.76	CX LogD: 0.76
Aromatic Rings: 3	Heavy Atoms: 21	QED Weighted: 0.75	Np Likeness Score: -0.79

1. Wang C, Liu H, Song Z, Ji Y, Xing L, Peng X, Wang X, Ai J, Geng M, Zhang A.. (2017) Synthesis and structure-activity relationship study of pyrazolo[3,4-d]pyrimidines as tyrosine kinase RET inhibitors., 27 (11): [PMID:28404375] [10.1016/j.bmcl.2017.03.088]

Source(1):