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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3039499
CHEMBL3039499
Compound Name DELDEPREVIR SODIUM
ChEMBL Synonyms ACH-2684.NA | ACH-0142684.NA | DELDEPREVIR SODIUM
Max Phase 0
Trade Names
Molecular Formula C45H55F2N6NaO8S2

Additional synonyms for CHEMBL3039499 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Na+].COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@@H](CC(=O)N5CCC ...
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Standard InChI InChI=1S/C45H56F2N6O8S2.Na/c1-26(2)34-24-62-41(49-34)33-21-3 ...
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Standard InChI Key KLBYIWFUEHNOSA-ACPQSSBHSA-M

Alternate Forms of Compound in ChEMBL


CHEMBL3039499

Molecule Features

CHEMBL3039499 compound icon
Drug Type:Natural Product Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
911.1 910.3569 5.45 10 213.81 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 2 2 14 2 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.89 1.72 1.01 3 63 0.25

Structural Alerts

There are 2 structural alerts for CHEMBL3039499. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KLBYIWFUEHNOSA-ACPQSSBHSA-M

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3039499



FDA SRS 89B8ZLI72B
PubChem 71529470 56956252
PubChem: Thomson Pharma 135669936 163523098

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/KLBYIWFUEHNOSA-ACPQSSBHSA-M spacer
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