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Compounds
ALA2273097

(1R,2R,3S,6S,7S,9S,10S,11S,12R,13S,14R)-3-[(tert-butylsulfanyl)methyl]-2,6,9,11,13,14-hexahydroxy-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: ALA2273097

Chembl Id: CHEMBL2273097

PubChem CID: 76323494

Max Phase: Preclinical

Molecular Formula: C29H43NO9S

Molecular Weight: 581.73

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

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](CSC(C)(C)C)CC[C@]35O)[C@@]2(O)[C@]14C

Standard InChI: InChI=1S/C29H43NO9S/c1-15(2)26(35)20(38-19(32)17-9-8-12-30-17)27(36)22(6)14-25(34)23(26,7)29(27,37)28(39-25)18(31)16(10-11-24(22,28)33)13-40-21(3,4)5/h8-9,12,15-16,18,20,30-31,33-37H,10-11,13-14H2,1-7H3/t16-,18-,20-,22+,23+,24+,25+,26-,27-,28-,29-/m1/s1

Standard InChI Key: OMKZVFANMCLLRC-OBRNTSPISA-N

Alternative Forms

Parent:

ALA2273097
[(1R,2R,3S,6S,7S,9S,10S,11S,12R,13S,14R)-3-(tert-butylsulfanylmethyl)-2,6,9,11,13,14-hexahydroxy-7,10-dimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate

Associated Targets(non-human)

Musca domestica (713 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Ryr3 Ryanodine receptor 3 (35 Activities)

Discover Target: Ryr3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 581.73	Molecular Weight (Monoisotopic): 581.2659	AlogP: 1.32	#Rotatable Bonds: 5
Polar Surface Area: 172.70	Molecular Species: NEUTRAL	HBA: 10	HBD: 7
#RO5 Violations: 2	HBA (Lipinski): 10	HBD (Lipinski): 7	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.22	CX Basic pKa: ┄	CX LogP: 1.09	CX LogD: 1.09
Aromatic Rings: 1	Heavy Atoms: 40	QED Weighted: 0.25	Np Likeness Score: 1.89

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

Source(1):

Scientific Literature