SID104222799

ID: ALA1886693

Chembl Id: CHEMBL1886693

PubChem CID: 136041726

Max Phase: Preclinical

Molecular Formula: C16H15N3O

Molecular Weight: 265.32

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(N/N=C/c2c[nH]c3ccccc23)cc1

Standard InChI:  InChI=1S/C16H15N3O/c1-20-14-8-6-13(7-9-14)19-18-11-12-10-17-16-5-3-2-4-15(12)16/h2-11,17,19H,1H3/b18-11+

Standard InChI Key:  IKWDMWZKQFMCAC-WOJGMQOQSA-N

Alternative Forms

  1. Parent:

    ALA1886693

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Associated Targets(Human)

CASP3 Tchem Caspase-3 (3632 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SENP6 Tchem Sentrin-specific protease 6 (1074 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SENP7 Tchem Sentrin-specific protease 7 (1073 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SENP8 Tchem Sentrin-specific protease 8 (1687 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: 265.32Molecular Weight (Monoisotopic): 265.1215AlogP: 3.62#Rotatable Bonds: 4
Polar Surface Area: 49.41Molecular Species: NEUTRALHBA: 3HBD: 2
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 5.03CX LogP: 3.74CX LogD: 3.74
Aromatic Rings: 3Heavy Atoms: 20QED Weighted: 0.56Np Likeness Score: -0.99

References

1. PubChem BioAssay data set, 

Source

Source(1):