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N-(2-(2-(2-(2-(4-(2-(4-(5,5-dioxido-4H-thieno[3,2-c]thiochromene-2-carbonyl)piperazin-1-yl)phenoxy)-1H-1,2,3-triazol-1-yl)ethoxy)ethoxy)ethoxy)ethyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide

ID: ALA3944678

Chembl Id: CHEMBL3944678

PubChem CID: 134146743

Max Phase: Preclinical

Molecular Formula: C43H54N8O9S3

Molecular Weight: 923.15

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCOCCn1cc(COc2ccc(N3CCN(C(=O)c4cc5c(s4)-c4ccccc4S(=O)(=O)C5)CC3)cc2)nn1

Standard InChI:  InChI=1S/C43H54N8O9S3/c52-39(8-4-2-6-36-40-35(28-61-36)45-43(54)46-40)44-13-19-57-21-23-59-24-22-58-20-18-51-26-31(47-48-51)27-60-33-11-9-32(10-12-33)49-14-16-50(17-15-49)42(53)37-25-30-29-63(55,56)38-7-3-1-5-34(38)41(30)62-37/h1,3,5,7,9-12,25-26,35-36,40H,2,4,6,8,13-24,27-29H2,(H,44,52)(H2,45,46,54)/t35-,36-,40-/m0/s1

Standard InChI Key:  UHTZSHFDYVGELL-VXMGAWDISA-N

Alternative Forms

  1. Parent:

    ALA3944678

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Associated Targets(Human)

LYPLA2 Tchem Acyl-protein thioesterase 2 (25 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ADK Tchem Adenosine kinase (1481 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DCK Tchem Deoxycytidine kinase (530 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PDXK Tbio Pyridoxal kinase (263 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NQO2 Tchem Quinone reductase 2 (885 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
FLAD1 Tbio FAD synthase (3 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LYPLA1 Tchem Acyl-protein thioesterase 1 (16 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

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 923.15Molecular Weight (Monoisotopic): 922.3176AlogP: 3.73#Rotatable Bonds: 22
Polar Surface Area: 195.55Molecular Species: NEUTRALHBA: 15HBD: 3
#RO5 Violations: 2HBA (Lipinski): 17HBD (Lipinski): 3#RO5 Violations (Lipinski): 2
CX Acidic pKa: 13.41CX Basic pKa: 3.94CX LogP: 2.43CX LogD: 2.43
Aromatic Rings: 4Heavy Atoms: 63QED Weighted: 0.08Np Likeness Score: -1.53

References

1. Won SJ, Eschweiler JD, Majmudar JD, Chong FS, Hwang SY, Ruotolo BT, Martin BR..  (2017)  Affinity-Based Selectivity Profiling of an In-Class Selective Competitive Inhibitor of Acyl Protein Thioesterase 2.,  (2): [PMID:28197315] [10.1021/acsmedchemlett.6b00441]

Source