SID85201810

ID: ALA3391731

PubChem CID: 118725008

Max Phase: Preclinical

Molecular Formula: C48H80O18

Molecular Weight: 945.15

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)C1C(=O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@]12C

Standard InChI:  InChI=1S/C48H80O18/c1-22(2)10-9-14-48(8,66-43-40(60)37(57)34(54)27(64-43)21-61-41-38(58)35(55)32(52)25(19-49)62-41)23-11-16-47(7)31(23)24(51)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)65-42-39(59)36(56)33(53)26(20-50)63-42/h10,23,25-43,49-50,52-60H,9,11-21H2,1-8H3/t23-,25+,26-,27+,28-,29+,30-,31?,32+,33-,34+,35-,36+,37-,38+,39-,40+,41+,42+,43-,45-,46+,47+,48-/m0/s1

Standard InChI Key:  IFCSRGQKRAONDN-CJUSUNOOSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA3391731

    ---

Associated Targets(Human)

ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
POLI Tchem DNA polymerase iota (116820 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GMNN Tbio Geminin (128009 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 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: 945.15Molecular Weight (Monoisotopic): 944.5345AlogP: 0.18#Rotatable Bonds: 13
Polar Surface Area: 294.98Molecular Species: NEUTRALHBA: 18HBD: 11
#RO5 Violations: 3HBA (Lipinski): 18HBD (Lipinski): 11#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.80CX Basic pKa: CX LogP: 0.60CX LogD: 0.60
Aromatic Rings: Heavy Atoms: 66QED Weighted: 0.09Np Likeness Score: 2.05

References

1. PubChem BioAssay data set, 

Source

Source(1):