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N-(4-iodophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

ID: ALA3632736

Chembl Id: CHEMBL3632736

PubChem CID: 879999

Max Phase: Preclinical

Molecular Formula: C11H8IN5

Molecular Weight: 337.12

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Ic1ccc(Nc2ncnc3[nH]ncc23)cc1

Standard InChI: InChI=1S/C11H8IN5/c12-7-1-3-8(4-2-7)16-10-9-5-15-17-11(9)14-6-13-10/h1-6H,(H2,13,14,15,16,17)

Standard InChI Key: QSDMHOAEIDKWQL-UHFFFAOYSA-N

Parent:

ALA3632736
N-(4-iodophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

MKNK2 Tchem MAP kinase signal-integrating kinase 2 (3518 Activities)

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

CDK2 Tchem Cyclin-dependent kinase 2/cyclin A (2220 Activities)

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

CCNT1 Tchem CDK9/cyclin T1 (2643 Activities)

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

MV4-11 (7307 Activities)

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

Mus musculus (284745 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: 337.12	Molecular Weight (Monoisotopic): 336.9824	AlogP: 2.70	#Rotatable Bonds: 2
Polar Surface Area: 66.49	Molecular Species: NEUTRAL	HBA: 4	HBD: 2
#RO5 Violations: 0	HBA (Lipinski): 5	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.03	CX Basic pKa: 2.96	CX LogP: 2.70	CX LogD: 2.69
Aromatic Rings: 3	Heavy Atoms: 17	QED Weighted: 0.71	Np Likeness Score: -2.20

1. Teo T, Yang Y, Yu M, Basnet SK, Gillam T, Hou J, Schmid RM, Kumarasiri M, Diab S, Albrecht H, Sykes MJ, Wang S.. (2015) An integrated approach for discovery of highly potent and selective Mnk inhibitors: Screening, synthesis and SAR analysis., 103 [PMID:26408454] [10.1016/j.ejmech.2015.09.008]

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