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Compounds
ALA327131

(2E,6E,8E)-(4S,5S)-10-[(2R,3S,6S,8S,9R)-9-Butyl-8-((1E,3E)-4-carboxy-3-methyl-buta-1,3-dienyl)-3-methyl-9-methylsulfanylmethoxy-1,7-dioxa-spiro[5.5]undec-2-yl]-5-hydroxy-4,8-dimethyl-deca-2,6,8-trienoic acid

ID: ALA327131

Chembl Id: CHEMBL327131

PubChem CID: 10326551

Max Phase: Preclinical

Molecular Formula: C34H52O8S

Molecular Weight: 620.85

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCC[C@@]1(OCSC)CC[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O)[C@@H](C)/C=C/C(=O)O)O2)O[C@H]1/C=C/C(C)=C/C(=O)O

Standard InChI: InChI=1S/C34H52O8S/c1-7-8-18-33(40-23-43-6)20-21-34(42-30(33)15-11-25(3)22-32(38)39)19-17-27(5)29(41-34)14-10-24(2)9-13-28(35)26(4)12-16-31(36)37/h9-13,15-16,22,26-30,35H,7-8,14,17-21,23H2,1-6H3,(H,36,37)(H,38,39)/b13-9+,15-11+,16-12+,24-10+,25-22+/t26-,27-,28-,29+,30-,33+,34-/m0/s1

Standard InChI Key: IMGPRJUHDGLGKL-GUAVJJNGSA-N

Alternative Forms

Parent:

ALA327131
(2E,4S,5S,6E,8E)-10-[(2S,3R,6S,8R,9S)-3-butyl-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-9-methyl-3-(methylsulfanylmethoxy)-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid

Associated Targets(Human)

IARS1 Tchem Isoleucyl-tRNA synthetase (99 Activities)

Discover Target: IARS1

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

Associated Targets(non-human)

Isoleucyl-tRNA synthetase (30 Activities)

Explore this target

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

NRK (373 Activities)

Explore this target

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: 620.85	Molecular Weight (Monoisotopic): 620.3383	AlogP: 7.06	#Rotatable Bonds: 16
Polar Surface Area: 122.52	Molecular Species: ACID	HBA: 7	HBD: 3
#RO5 Violations: 2	HBA (Lipinski): 8	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.97	CX Basic pKa: ┄	CX LogP: 7.02	CX LogD: 1.19
Aromatic Rings: ┄	Heavy Atoms: 43	QED Weighted: 0.09	Np Likeness Score: 1.71

References

1. Shimizu T, Usui T, Machida K, Furuya K, Osada H, Nakata T.. (2002) Chemical modification of reveromycin A and its biological activities., 12 (23): [PMID:12419362] [10.1016/s0960-894x(02)00782-5]
2. Shimizu T, Usui T, Fujikura M, Kawatani M, Satoh T, Machida K, Kanoh N, Woo JT, Osada H, Sodeoka M.. (2008) Synthesis and biological activities of reveromycin A and spirofungin A derivatives., 18 (13): [PMID:18519164] [10.1016/j.bmcl.2008.05.054]

Source

Source(1):

Scientific Literature