N-((2S,3S)-2-(benzo[d][1,3]dioxol-5-yl)-3-((4S,5S)-5-((tert-butyldimethylsilyloxy)methyl)-2,2-dimethyl-1,3-dioxolan-4-yl)-3-(methoxymethoxy)propyl)benzamide

ID: ALA1089299

PubChem CID: 46830115

Max Phase: Preclinical

Molecular Formula: C31H45NO8Si

Molecular Weight: 587.79

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  COCO[C@H]([C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C)[C@H](CNC(=O)c1ccccc1)c1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C31H45NO8Si/c1-30(2,3)41(7,8)38-18-26-28(40-31(4,5)39-26)27(37-19-34-6)23(17-32-29(33)21-12-10-9-11-13-21)22-14-15-24-25(16-22)36-20-35-24/h9-16,23,26-28H,17-20H2,1-8H3,(H,32,33)/t23-,26+,27+,28-/m1/s1

Standard InChI Key:  PSRRUEPWXFJQOG-HBMTYJCASA-N

Molfile:  

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M  END

Associated Targets(Human)

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 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: 587.79Molecular Weight (Monoisotopic): 587.2914AlogP: #Rotatable Bonds:
Polar Surface Area: Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: CX LogD:
Aromatic Rings: Heavy Atoms: QED Weighted: Np Likeness Score:

References

1. McNulty J, Nair JJ, Singh M, Crankshaw DJ, Holloway AC..  (2010)  Potent and selective inhibition of human cytochrome P450 3A4 by seco-pancratistatin structural analogs.,  20  (7): [PMID:20189386] [10.1016/j.bmcl.2010.01.157]

Source