(E)-2-(4-chlorophenylthio)-N-((1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ylidene)ethanamine

ID: ALA4551729

Chembl Id: CHEMBL4551729

PubChem CID: 155555753

Max Phase: Preclinical

Molecular Formula: C18H24ClNS

Molecular Weight: 321.92

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/CCSc1ccc(Cl)cc1)C2

Standard InChI:  InChI=1S/C18H24ClNS/c1-17(2)13-8-9-18(17,3)16(12-13)20-10-11-21-15-6-4-14(19)5-7-15/h4-7,13H,8-12H2,1-3H3/b20-16+/t13-,18+/m1/s1

Standard InChI Key:  LWURURJBXOSBJK-LHOIFUJFSA-N

Alternative Forms

  1. Parent:

    ALA4551729

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Associated Targets(non-human)

Influenza A virus (A/Puerto Rico/8/1934(H1N1)) (103 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDCK (10148 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

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 321.92Molecular Weight (Monoisotopic): 321.1318AlogP: 5.72#Rotatable Bonds: 4
Polar Surface Area: 12.36Molecular Species: NEUTRALHBA: 2HBD:
#RO5 Violations: 1HBA (Lipinski): 1HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 6.41CX LogP: 5.56CX LogD: 5.52
Aromatic Rings: 1Heavy Atoms: 21QED Weighted: 0.51Np Likeness Score: -0.08

References

1. Yarovaya OI, Sokolova AS, Mainagashev IY, Volobueva AS, Lantseva K, Borisevich SS, Shtro AA, Zarubaev VV, Salakhutdinov NF..  (2019)  Synthesis and structure-activity relationships of novel camphecene analogues as anti-influenza agents.,  29  (23): [PMID:31668423] [10.1016/j.bmcl.2019.126745]

Source