SID24270590

ID: ALA2139030

Chembl Id: CHEMBL2139030

PubChem CID: 15989981

Max Phase: Preclinical

Molecular Formula: C20H17ClFN3O2

Molecular Weight: 385.83

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc(N2CC(c3nnc(Cc4ccc(F)cc4Cl)o3)CC2=O)cc1

Standard InChI:  InChI=1S/C20H17ClFN3O2/c1-12-2-6-16(7-3-12)25-11-14(9-19(25)26)20-24-23-18(27-20)8-13-4-5-15(22)10-17(13)21/h2-7,10,14H,8-9,11H2,1H3

Standard InChI Key:  RSAHQGILXZTAHB-UHFFFAOYSA-N

Associated Targets(Human)

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Tb08.30K1.730 Putative uncharacterized protein (6616 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: 385.83Molecular Weight (Monoisotopic): 385.0993AlogP: 4.28#Rotatable Bonds: 4
Polar Surface Area: 59.23Molecular Species: NEUTRALHBA: 4HBD:
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 3.20CX LogD: 3.20
Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.67Np Likeness Score: -2.15

References

1. PubChem BioAssay data set, 

Source

Source(1):