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Compounds
ALA3746971

N-(2,6-dimethyl-3-(5-(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)-6-oxo-1,6-dihydropyridazin-3-yl)phenyl)benzo[b]thiophene-2-carboxamide

ID: ALA3746971

Chembl Id: CHEMBL3746971

PubChem CID: 58540298

Max Phase: Preclinical

Molecular Formula: C28H27N7O2S

Molecular Weight: 525.64

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1ccc(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)c(C)c1NC(=O)c1cc2ccccc2s1

Standard InChI: InChI=1S/C28H27N7O2S/c1-16-8-9-20(17(2)26(16)30-28(37)24-12-18-6-4-5-7-23(18)38-24)21-14-22(27(36)32-31-21)29-25-13-19-15-34(3)10-11-35(19)33-25/h4-9,12-14H,10-11,15H2,1-3H3,(H,30,37)(H,32,36)(H,29,31,33)

Standard InChI Key: YVDMQSQHLIBTLO-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA3746971
N-[2,6-dimethyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide

Associated Targets(Human)

Liver microsome (8277 Activities)

Explore this target

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

BTK Tclin Tyrosine-protein kinase BTK (8973 Activities)

Discover Target: BTK

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

Associated Targets(non-human)

Btk Tyrosine-protein kinase BTK (130 Activities)

Discover Target: Btk

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: Small molecule	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: 525.64	Molecular Weight (Monoisotopic): 525.1947	AlogP: 4.91	#Rotatable Bonds: 5
Polar Surface Area: 107.94	Molecular Species: NEUTRAL	HBA: 8	HBD: 3
#RO5 Violations: 1	HBA (Lipinski): 9	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 10.02	CX Basic pKa: 8.29	CX LogP: 4.27	CX LogD: 3.44
Aromatic Rings: 5	Heavy Atoms: 38	QED Weighted: 0.30	Np Likeness Score: -1.59

References

1. Young WB, Barbosa J, Blomgren P, Bremer MC, Crawford JJ, Dambach D, Eigenbrot C, Gallion S, Johnson AR, Kropf JE, Lee SH, Liu L, Lubach JW, Macaluso J, Maciejewski P, Mitchell SA, Ortwine DF, Di Paolo J, Reif K, Scheerens H, Schmitt A, Wang X, Wong H, Xiong JM, Xu J, Yu C, Zhao Z, Currie KS.. (2016) Discovery of highly potent and selective Bruton's tyrosine kinase inhibitors: Pyridazinone analogs with improved metabolic stability., 26 (2): [PMID:26675441] [10.1016/j.bmcl.2015.11.076]

Source

Source(1):

Scientific Literature