tert-butyl 7-((2-(aminomethyl)-3-chlorobenzo[b]thiophen-6-yl)ethynyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate

ID: ALA1800429

Chembl Id: CHEMBL1800429

PubChem CID: 56659437

Max Phase: Preclinical

Molecular Formula: C25H25ClN2O2S

Molecular Weight: 453.01

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)N1CCc2ccc(C#Cc3ccc4c(Cl)c(CN)sc4c3)cc2C1

Standard InChI:  InChI=1S/C25H25ClN2O2S/c1-25(2,3)30-24(29)28-11-10-18-8-6-16(12-19(18)15-28)4-5-17-7-9-20-21(13-17)31-22(14-27)23(20)26/h6-9,12-13H,10-11,14-15,27H2,1-3H3

Standard InChI Key:  YDPXARNOZCUFHJ-UHFFFAOYSA-N

Associated Targets(Human)

ASIC3 Tchem Amiloride-sensitive cation channel 3 (217 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: 453.01Molecular Weight (Monoisotopic): 452.1325AlogP: 5.71#Rotatable Bonds: 1
Polar Surface Area: 55.56Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 8.35CX LogP: 5.71CX LogD: 4.72
Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.48Np Likeness Score: -1.10

References

1. Kuduk SD, Chang RK, Di Marco CN, Dipardo RM, Cook SP, Cato MJ, Jovanovska A, Urban MO, Leitl M, Spencer RH, Kane SA, Hartman GD, Bilodeau MT..  (2011)  Identification of non-amidine inhibitors of acid-sensing ion channel-3 (ASIC3).,  21  (14): [PMID:21669528] [10.1016/j.bmcl.2011.05.064]

Source