SID134215601

ID: ALA3560433

Chembl Id: CHEMBL3560433

PubChem CID: 136141468

Max Phase: Preclinical

Molecular Formula: C29H24ClF6N3O2

Molecular Weight: 595.97

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COC(=O)C1=C(C)N(Cc2ccc(C(F)(F)F)cc2)C(NCc2ccccc2C(F)(F)F)=NC1c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C29H24ClF6N3O2/c1-17-24(26(40)41-2)25(19-9-13-22(30)14-10-19)38-27(37-15-20-5-3-4-6-23(20)29(34,35)36)39(17)16-18-7-11-21(12-8-18)28(31,32)33/h3-14,25H,15-16H2,1-2H3,(H,37,38)

Standard InChI Key:  INOBMLHJHRPMST-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3560433

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Associated Targets(non-human)

REL1 RNA-editing ligase 1, mitochondrial (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: 595.97Molecular Weight (Monoisotopic): 595.1461AlogP: 7.53#Rotatable Bonds: 6
Polar Surface Area: 53.93Molecular Species: BASEHBA: 5HBD: 1
#RO5 Violations: 2HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 9.71CX LogP: 7.41CX LogD: 5.35
Aromatic Rings: 3Heavy Atoms: 41QED Weighted: 0.24Np Likeness Score: -1.11

References

1. PubChem BioAssay data set, 

Source

Source(1):