(Z)-1-(1-acetyl-2-oxoindolin-3-ylidene)-3-((3-hydroxynaphthalen-2-yl)methyl)thiocarbamide

ID: ALA4167651

Chembl Id: CHEMBL4167651

PubChem CID: 145953190

Max Phase: Preclinical

Molecular Formula: C22H17N3O3S

Molecular Weight: 403.46

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CC(=O)N1C(=O)/C(=N\C(=S)NCc2cc3ccccc3cc2O)c2ccccc21

Standard InChI:  InChI=1S/C22H17N3O3S/c1-13(26)25-18-9-5-4-8-17(18)20(21(25)28)24-22(29)23-12-16-10-14-6-2-3-7-15(14)11-19(16)27/h2-11,27H,12H2,1H3,(H,23,29)/b24-20-

Standard InChI Key:  AISIPTVVQKNVFI-GFMRDNFCSA-N

Alternative Forms

  1. Parent:

    ALA4167651

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Associated Targets(Human)

ACE Tclin Angiotensin-converting enzyme (1423 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

DNA (609 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

Properties

Molecular Weight: 403.46Molecular Weight (Monoisotopic): 403.0991AlogP: 3.30#Rotatable Bonds: 2
Polar Surface Area: 82.00Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.00CX Basic pKa: CX LogP: 3.32CX LogD: 3.31
Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.64Np Likeness Score: -0.55

References

1. Manikandan A, Moharil P, Sathishkumar M, Muñoz-Garay C, Sivakumar A..  (2017)  Therapeutic investigations of novel indoxyl-based indolines: A drug target validation and Structure-Activity Relationship of angiotensin-converting enzyme inhibitors with cardiovascular regulation and thrombolytic potential.,  141  [PMID:29032034] [10.1016/j.ejmech.2017.09.076]

Source