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

ID: ALA114949

Chembl Id: CHEMBL114949

PubChem CID: 44341516

Max Phase: Preclinical

Molecular Formula: C38H54O12

Molecular Weight: 702.84

Molecule Type: Small molecule

Associated Items:

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](OC(C)=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/C38H54O12/c1-7-8-20-37(50-36(46)18-17-34(42)43)22-23-38(49-32(37)15-11-26(3)24-35(44)45)21-19-28(5)31(48-38)14-10-25(2)9-13-30(47-29(6)39)27(4)12-16-33(40)41/h9-13,15-16,24,27-28,30-32H,7-8,14,17-23H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)/b13-9+,15-11+,16-12+,25-10+,26-24+/t27-,28-,30-,31+,32-,37+,38-/m0/s1

Standard InChI Key:  SVMJLFMWOCXAEW-CZWQPUAPSA-N

Associated Targets(Human)

IARS1 Tchem Isoleucyl-tRNA synthetase (99 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Isoleucyl-tRNA synthetase (30 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NRK (373 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: 702.84Molecular Weight (Monoisotopic): 702.3615AlogP: 6.70#Rotatable Bonds: 18
Polar Surface Area: 182.96Molecular Species: ACIDHBA: 9HBD: 3
#RO5 Violations: 2HBA (Lipinski): 12HBD (Lipinski): 3#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.62CX Basic pKa: CX LogP: 6.39CX LogD: -2.79
Aromatic Rings: Heavy Atoms: 50QED Weighted: 0.08Np 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]
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