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(rac)-3-Amino-5-isobutyl-7-(1-methyl-1H-pyrazol-3-yl)-1,5-dihydro-4H-pyrazolo[4,3-c]pyridin-4-one

ID: ALA3763697

Chembl Id: CHEMBL3763697

PubChem CID: 117770056

Max Phase: Preclinical

Molecular Formula: C14H18N6O

Molecular Weight: 286.34

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)Cn1cc(-c2ccn(C)n2)c2[nH]nc(N)c2c1=O

Standard InChI: InChI=1S/C14H18N6O/c1-8(2)6-20-7-9(10-4-5-19(3)18-10)12-11(14(20)21)13(15)17-16-12/h4-5,7-8H,6H2,1-3H3,(H3,15,16,17)

Standard InChI Key: YODALXHGNBZTIN-UHFFFAOYSA-N

Parent:

ALA3763697
3-amino-5-(2-methylpropyl)-7-(1-methylpyrazol-3-yl)-1H-pyrazolo[4,3-c]pyridin-4-one

JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)

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

JAK2 Tclin Tyrosine-protein kinase JAK2 (12915 Activities)

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

JAK1 Tclin Tyrosine-protein kinase JAK1 (8569 Activities)

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

TYK2 Tclin Tyrosine-protein kinase TYK2 (5029 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: 286.34	Molecular Weight (Monoisotopic): 286.1542	AlogP: 1.36	#Rotatable Bonds: 3
Polar Surface Area: 94.52	Molecular Species: NEUTRAL	HBA: 6	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 12.05	CX Basic pKa: 1.70	CX LogP: 1.68	CX LogD: 1.68
Aromatic Rings: 3	Heavy Atoms: 21	QED Weighted: 0.76	Np Likeness Score: -1.54

1. Yogo T, Nagamiya H, Seto M, Sasaki S, Shih-Chung H, Ohba Y, Tokunaga N, Lee GN, Rhim CY, Yoon CH, Cho SY, Skene R, Yamamoto S, Satou Y, Kuno M, Miyazaki T, Nakagawa H, Okabe A, Marui S, Aso K, Yoshida M.. (2016) Structure-Based Design and Synthesis of 3-Amino-1,5-dihydro-4H-pyrazolopyridin-4-one Derivatives as Tyrosine Kinase 2 Inhibitors., 59 (2): [PMID:26701356] [10.1021/acs.jmedchem.5b01857]

Source(1):