(1R,2R,6S,7S,9S,10S,11S,12R,13R,15R)-2,6,9,11,13-pentahydroxy-7,10-dimethyl-3-methylidene-15-[(E)-2-phenyldiazen-1-yl]-11-(propan-2-yl)-14,16-dioxapentacyclo[7.6.1.0^{1,6}.0^{7,13}.0^{10,15}]hexadecan-12-yl 1H-pyrrole-2-carboxylate

ID: ALA2273079

Chembl Id: CHEMBL2273079

PubChem CID: 76312624

Max Phase: Preclinical

Molecular Formula: C31H37N3O9

Molecular Weight: 595.65

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  C=C1CC[C@]2(O)[C@]3(C)C[C@]4(O)O[C@@]2([C@@H]1O)[C@]1(/N=N/c2ccccc2)O[C@@]3(O)[C@H](OC(=O)c2ccc[nH]2)[C@](O)(C(C)C)[C@@]14C

Standard InChI:  InChI=1S/C31H37N3O9/c1-17(2)28(39)23(41-22(36)20-12-9-15-32-20)30(40)24(4)16-27(38)25(28,5)31(43-30,34-33-19-10-7-6-8-11-19)29(42-27)21(35)18(3)13-14-26(24,29)37/h6-12,15,17,21,23,32,35,37-40H,3,13-14,16H2,1-2,4-5H3/b34-33+/t21-,23-,24+,25+,26+,27+,28-,29-,30+,31-/m1/s1

Standard InChI Key:  HKFWMHBUZDSWKY-DYOQBPELSA-N

Associated Targets(non-human)

Musca domestica (713 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RYR1 Ryanodine receptor 1 (126 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: 595.65Molecular Weight (Monoisotopic): 595.2530AlogP: 2.46#Rotatable Bonds: 5
Polar Surface Area: 186.42Molecular Species: NEUTRALHBA: 11HBD: 6
#RO5 Violations: 3HBA (Lipinski): 12HBD (Lipinski): 6#RO5 Violations (Lipinski): 3
CX Acidic pKa: 10.46CX Basic pKa: CX LogP: 3.74CX LogD: 3.74
Aromatic Rings: 2Heavy Atoms: 43QED Weighted: 0.17Np Likeness Score: 1.57

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