NA

ID: ALA4874332

PubChem CID: 164626118

Max Phase: Preclinical

Molecular Formula: C48H56F3N5O4

Molecular Weight: 824.00

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCNC(=O)C1c2cccc(c2)-c2ccc(cc2)OCc2cn(nn2)CCCCOc2ccc(cc2)CC(=O)N1c1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C48H56F3N5O4/c1-2-3-4-5-6-7-8-9-10-11-29-52-47(58)46-39-16-14-15-38(33-39)37-19-27-44(28-20-37)60-35-41-34-55(54-53-41)30-12-13-31-59-43-25-17-36(18-26-43)32-45(57)56(46)42-23-21-40(22-24-42)48(49,50)51/h14-28,33-34,46H,2-13,29-32,35H2,1H3,(H,52,58)

Standard InChI Key:  JTGRPBBDIPKVSS-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4874332

    ---

Associated Targets(Human)

PC-3 (62116 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DU-145 (51482 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

COS-7 (515 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: 824.00Molecular Weight (Monoisotopic): 823.4284AlogP: 11.07#Rotatable Bonds: 13
Polar Surface Area: 98.58Molecular Species: NEUTRALHBA: 7HBD: 1
#RO5 Violations: 2HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: CX LogP: 11.09CX LogD: 11.09
Aromatic Rings: 5Heavy Atoms: 60QED Weighted: 0.12Np Likeness Score: -0.24

References

1. Hernández-Vázquez E, Amador-Sánchez YA, Cruz-Mendoza MA, Ramírez-Apán MT, Miranda LD..  (2021)  Multicomponent synthesis and anti-proliferative screening of biaryl triazole-containing cyclophanes.,  40  [PMID:33722739] [10.1016/j.bmcl.2021.127899]

Source