5-tert-butyl-N-(6-fluoro-2-methyl-3-(5-(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)-6-oxo-1,6-dihydropyridazin-3-yl)phenyl)pyrazine-2-carboxamide

ID: ALA3746333

Chembl Id: CHEMBL3746333

PubChem CID: 58540323

Max Phase: Preclinical

Molecular Formula: C27H30FN9O2

Molecular Weight: 531.60

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)ccc(F)c1NC(=O)c1cnc(C(C)(C)C)cn1

Standard InChI:  InChI=1S/C27H30FN9O2/c1-15-17(6-7-18(28)24(15)32-25(38)21-12-30-22(13-29-21)27(2,3)4)19-11-20(26(39)34-33-19)31-23-10-16-14-36(5)8-9-37(16)35-23/h6-7,10-13H,8-9,14H2,1-5H3,(H,32,38)(H,34,39)(H,31,33,35)

Standard InChI Key:  LMDRAJWAIDEPEN-UHFFFAOYSA-N

Associated Targets(Human)

Hepatocyte (2737 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Liver microsome (8277 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BTK Tclin Tyrosine-protein kinase BTK (8973 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Btk Tyrosine-protein kinase BTK (130 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 531.60Molecular Weight (Monoisotopic): 531.2506AlogP: 3.61#Rotatable Bonds: 5
Polar Surface Area: 133.72Molecular Species: NEUTRALHBA: 9HBD: 3
#RO5 Violations: 1HBA (Lipinski): 11HBD (Lipinski): 3#RO5 Violations (Lipinski): 2
CX Acidic pKa: 10.02CX Basic pKa: 8.29CX LogP: 2.77CX LogD: 1.94
Aromatic Rings: 4Heavy Atoms: 39QED Weighted: 0.36Np Likeness Score: -1.52

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