2-Dimethylaminomethyl-9-hydroxythieno[2,3-c]isoquinolin-5(4H)-one hydrobromide

ID: ALA3219283

Chembl Id: CHEMBL3219283

PubChem CID: 67072266

Max Phase: Preclinical

Molecular Formula: C14H15BrN2O2S

Molecular Weight: 274.35

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Br.CN(C)Cc1cc2c([nH]c(=O)c3cccc(O)c32)s1

Standard InChI:  InChI=1S/C14H14N2O2S.BrH/c1-16(2)7-8-6-10-12-9(4-3-5-11(12)17)13(18)15-14(10)19-8;/h3-6,17H,7H2,1-2H3,(H,15,18);1H

Standard InChI Key:  ZUZXFEFLTIBJAB-UHFFFAOYSA-N

Associated Targets(Human)

PARP1 Tclin Poly [ADP-ribose] polymerase-1 (6206 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TNKS Tchem Tankyrase-1 (1241 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Liver microsome (8277 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Hepatocyte (2737 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KCNH2 Tclin HERG (29587 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Parp2 Poly [ADP-ribose] polymerase-2 (47 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Cortical neurone (420 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Liver microsome (4459 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Hepatocyte (2621 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Brain (4256 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: 274.35Molecular Weight (Monoisotopic): 274.0776AlogP: 2.51#Rotatable Bonds: 2
Polar Surface Area: 56.33Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 8.58CX Basic pKa: 7.93CX LogP: 1.95CX LogD: 1.63
Aromatic Rings: 3Heavy Atoms: 19QED Weighted: 0.75Np Likeness Score: -0.55

References

1. Pellicciari R, Camaioni E, Gilbert AM, Macchiarulo A, Bikker JA, Shah F, Bard J, Costantino G, Gioiello A, Robertson GM, Sabbatini P, Venturoni F, Liscio P, Carotti A, Bellocchi D, Cozzi A, Wood A, Gonzales C, Zaleska MM, Ellingboe JW, Moroni F.  (2011)  Discovery and characterization of novel potent PARP-1 inhibitors endowed with neuroprotective properties: From TIQ-A to HYDAMTIQ,  (6): [10.1039/C1MD00021G]

Source