(1R,2S,5S,6R,7R,9S,10S,11S,12S,13E)-2,6,9,11-tetrahydroxy-13-(hydroxyimino)-1,5,10-trimethyl-15-oxo-11-(propan-2-yl)-8-oxatetracyclo[7.4.1.1^{7,10}.0^{2,7}]pentadecan-12-yl 1H-pyrrole-2-carboxylate

ID: ALA2273092

Chembl Id: CHEMBL2273092

PubChem CID: 76308935

Max Phase: Preclinical

Molecular Formula: C25H34N2O9

Molecular Weight: 506.55

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)/C(=N/O)[C@@]2(C)C[C@]3(O)O[C@]4(C(=O)[C@]13C)[C@H](O)[C@@H](C)CC[C@@]42O

Standard InChI:  InChI=1S/C25H34N2O9/c1-12(2)24(33)17(35-18(29)14-7-6-10-26-14)15(27-34)20(4)11-23(32)21(24,5)19(30)25(36-23)16(28)13(3)8-9-22(20,25)31/h6-7,10,12-13,16-17,26,28,31-34H,8-9,11H2,1-5H3/b27-15-/t13-,16+,17-,20+,21-,22-,23-,24+,25-/m0/s1

Standard InChI Key:  YBPJBZDRLKDVGB-JWCJVRTKSA-N

Associated Targets(non-human)

Musca domestica (713 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Ryr3 Ryanodine receptor 3 (35 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RYR1 Ryanodine receptor 1 (126 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: 506.55Molecular Weight (Monoisotopic): 506.2264AlogP: 0.74#Rotatable Bonds: 3
Polar Surface Area: 181.90Molecular Species: NEUTRALHBA: 10HBD: 6
#RO5 Violations: 2HBA (Lipinski): 11HBD (Lipinski): 6#RO5 Violations (Lipinski): 3
CX Acidic pKa: 8.90CX Basic pKa: CX LogP: 2.12CX LogD: 2.11
Aromatic Rings: 1Heavy Atoms: 36QED Weighted: 0.20Np Likeness Score: 1.52

References

1. Jefferies PR, Lehmberg E, Lam WW, Casida JE..  (1993)  Bioactive ryanoids from nucleophilic additions to 4,12-seco-4,12-dioxoryanodine.,  36  (9): [PMID:8387597] [10.1021/jm00061a003]

Source