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6-(cyclohexylthio)-3-((2-morpholinoethyl)amino)-1-oxo-1H-phenalene-2-carbonitrile

ID: ALA4872862

Chembl Id: CHEMBL4872862

PubChem CID: 164624363

Max Phase: Preclinical

Molecular Formula: C26H29N3O2S

Molecular Weight: 447.60

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  N#CC1=C(NCCN2CCOCC2)c2ccc(SC3CCCCC3)c3cccc(c23)C1=O

Standard InChI:  InChI=1S/C26H29N3O2S/c27-17-22-25(28-11-12-29-13-15-31-16-14-29)20-9-10-23(32-18-5-2-1-3-6-18)19-7-4-8-21(24(19)20)26(22)30/h4,7-10,18,28H,1-3,5-6,11-16H2

Standard InChI Key:  UKRPQRSSEXWFJE-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4872862

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Associated Targets(Human)

BCL2 Tclin Apoptosis regulator Bcl-2 (3787 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BV-173 (173 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KCL-22 (265 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HEK293 (82097 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HSPA9 Tchem Stress-70 protein, mitochondrial (43 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HSPA8 Tchem Heat shock cognate 71 kDa protein (193 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

BaF3 (4657 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Calculated Properties

Molecular Weight: 447.60Molecular Weight (Monoisotopic): 447.1980AlogP: 4.62#Rotatable Bonds: 6
Polar Surface Area: 65.36Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 5.66CX LogP: 3.78CX LogD: 3.77
Aromatic Rings: 2Heavy Atoms: 32QED Weighted: 0.70Np Likeness Score: -1.15

References

1. Wang Z, Song T, Guo Z, Uwituze LB, Guo Y, Zhang H, Wang H, Zhang X, Pan H, Ji T, Yin F, Zhou S, Dai J, Zhang Z..  (2021)  A novel Hsp70 inhibitor specifically targeting the cancer-related Hsp70-Bim protein-protein interaction.,  220  [PMID:33906046] [10.1016/j.ejmech.2021.113452]

Source