SID56320976

ID: ALA1601795

PubChem CID: 24981436

Max Phase: Preclinical

Molecular Formula: C26H25F3N2O6

Molecular Weight: 404.47

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COC(=O)[C@@]12CCCN1[C@H](c1ccc(-c3ccccc3)cc1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C24H24N2O4.C2HF3O2/c1-25-21(27)18-19(22(25)28)24(23(29)30-2)13-6-14-26(24)20(18)17-11-9-16(10-12-17)15-7-4-3-5-8-15;3-2(4,5)1(6)7/h3-5,7-12,18-20H,6,13-14H2,1-2H3;(H,6,7)/t18-,19-,20-,24+;/m1./s1

Standard InChI Key:  NFSHUPJCWSOJMQ-FLXNGQRPSA-N

Molfile:  

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M  END

Associated Targets(Human)

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

pfk 6-phospho-1-fructokinase (7870 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasmodium falciparum (966862 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: 404.47Molecular Weight (Monoisotopic): 404.1736AlogP: 2.65#Rotatable Bonds: 3
Polar Surface Area: 66.92Molecular Species: NEUTRALHBA: 5HBD:
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 7.92CX LogP: 2.73CX LogD: 2.10
Aromatic Rings: 2Heavy Atoms: 30QED Weighted: 0.58Np Likeness Score: 0.37

References

1. PubChem BioAssay data set, 

Source

Source(1):