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Compounds
ALA115081

Succinic acid mono-[(2S,3R,6S,8R,9S)-3-butyl-8-((2E,4E,8E)-(6S,7S)-6-hydroxy-9-methoxycarbonyl-3,7-dimethyl-nona-2,4,8-trienyl)-2-((1E,3E)-4-methoxycarbonyl-buta-1,3-dienyl)-9-methyl-1,7-dioxa-spiro[5.5]undec-3-yl] ester

ID: ALA115081

Chembl Id: CHEMBL115081

PubChem CID: 44341540

Max Phase: Preclinical

Molecular Formula: C37H54O11

Molecular Weight: 674.83

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCC[C@@]1(OC(=O)CCC(=O)O)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)OC)O2)O[C@H]1/C=C/C=C/C(=O)OC

Standard InChI: InChI=1S/C37H54O11/c1-7-8-22-36(48-35(43)20-18-32(39)40)24-25-37(47-31(36)11-9-10-12-33(41)44-5)23-21-28(4)30(46-37)17-14-26(2)13-16-29(38)27(3)15-19-34(42)45-6/h9-16,19,27-31,38H,7-8,17-18,20-25H2,1-6H3,(H,39,40)/b11-9+,12-10+,16-13+,19-15+,26-14+/t27-,28-,29-,30+,31-,36+,37-/m0/s1

Standard InChI Key: GYHWQKQSLPAOCN-BNOLDHSHSA-N

Alternative Forms

Parent:

ALA115081
4-[[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S,8E)-6-hydroxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-2-[(1E,3E)-5-methoxy-5-oxopenta-1,3-dienyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl]oxy]-4-oxobutanoic acid

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: 674.83	Molecular Weight (Monoisotopic): 674.3666	AlogP: 5.92	#Rotatable Bonds: 17
Polar Surface Area: 154.89	Molecular Species: ACID	HBA: 10	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 11	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 4.07	CX Basic pKa: ┄	CX LogP: 6.46	CX LogD: 3.34
Aromatic Rings: ┄	Heavy Atoms: 48	QED Weighted: 0.08	Np Likeness Score: 1.75

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]

Source

Source(1):

Scientific Literature