(1R,2R,3S,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3-{[(2-hydroxyethyl)sulfanyl]methyl}-7,10-dimethyl-11-(propan-2-yl)-15-oxapentacyclo[7.5.1.0^{1,6}.0^{7,13}.0^{10,14}]pentadecan-12-yl 1H-pyrrole-2-carboxylate

ID: ALA2273095

Chembl Id: CHEMBL2273095

PubChem CID: 76316131

Max Phase: Preclinical

Molecular Formula: C27H39NO10S

Molecular Weight: 569.67

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)[C@@H](CSCCO)CC[C@]35O)[C@@]2(O)[C@]14C

Standard InChI:  InChI=1S/C27H39NO10S/c1-14(2)24(34)19(37-18(31)16-6-5-9-28-16)25(35)20(3)13-23(33)21(24,4)27(25,36)26(38-23)17(30)15(12-39-11-10-29)7-8-22(20,26)32/h5-6,9,14-15,17,19,28-30,32-36H,7-8,10-13H2,1-4H3/t15-,17-,19-,20+,21+,22+,23+,24-,25-,26-,27-/m1/s1

Standard InChI Key:  DQDRBNSOEPSOGE-LHQVUUEGSA-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

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: 569.67Molecular Weight (Monoisotopic): 569.2295AlogP: -0.48#Rotatable Bonds: 7
Polar Surface Area: 192.93Molecular Species: NEUTRALHBA: 11HBD: 8
#RO5 Violations: 3HBA (Lipinski): 11HBD (Lipinski): 8#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.22CX Basic pKa: CX LogP: -0.60CX LogD: -0.60
Aromatic Rings: 1Heavy Atoms: 39QED Weighted: 0.16Np Likeness Score: 2.06

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