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Compounds
ALA4791252

N6-(2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl)-N4-(2-(isopropylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

ID: ALA4791252

Chembl Id: CHEMBL4791252

PubChem CID: 25160548

Max Phase: Preclinical

Molecular Formula: C29H37N7O3S

Molecular Weight: 563.73

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cn[nH]c3n2)c(OC(C)C)cc1C1CCNCC1

Standard InChI: InChI=1S/C29H37N7O3S/c1-17(2)39-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-29-34-27(22-16-31-36-28(22)35-29)32-23-8-6-7-9-26(23)40(37,38)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H3,31,32,33,34,35,36)

Standard InChI Key: XJKVPKPXYHLAKR-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA4791252
N6-(2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl)-N4-(2-(isopropylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

Associated Targets(Human)

ALK Tclin NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (119 Activities)

Discover Target: ALK

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

INSR Tclin Insulin receptor (5558 Activities)

Discover Target: INSR

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

Associated Targets(non-human)

BaF3 (4657 Activities)

Explore this target

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

Molecule Features

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

Drug Indications

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

Mechanisms of Action

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

Calculated Properties

Molecular Weight: 563.73	Molecular Weight (Monoisotopic): 563.2679	AlogP: 5.58	#Rotatable Bonds: 9
Polar Surface Area: 133.92	Molecular Species: BASE	HBA: 9	HBD: 4
#RO5 Violations: 2	HBA (Lipinski): 10	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 8.87	CX Basic pKa: 10.08	CX LogP: 3.68	CX LogD: 2.53
Aromatic Rings: 4	Heavy Atoms: 40	QED Weighted: 0.21	Np Likeness Score: -1.35

References

1. Michellys PY,Chen B,Jiang T,Jin Y,Lu W,Marsilje TH,Pei W,Uno T,Zhu X,Wu B,Nguyen TN,Bursulaya B,Lee C,Li N,Kim S,Tuntland T,Liu B,Sun F,Steffy A,Hood T. (2016) Design and synthesis of novel selective anaplastic lymphoma kinase inhibitors., 26 (3.0): [PMID:26750252] [10.1016/j.bmcl.2015.11.049]

Source

Source(1):

Scientific Literature