Succinic acid mono-{(2E,4E)-(S)-1-((E)-(S)-3-carboxy-1-methyl-allyl)-6-[(2R,3S,6S,8R,9S)-8-(4-carboxy-3-methyl-buta-1,3-dienyl)-3,9-dimethyl-1,7-dioxa-spiro[5.5]undec-2-yl]-4-methyl-hexa-2,4-dienyl} ester

ID: ALA508146

Chembl Id: CHEMBL508146

PubChem CID: 44561455

Max Phase: Preclinical

Molecular Formula: C33H46O10

Molecular Weight: 602.72

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(/C=C/[C@H](OC(=O)CCC(=O)O)[C@@H](C)/C=C/C(=O)O)=C\C[C@H]1O[C@@]2(CC[C@H](C)[C@H](/C=C/C(C)=C/C(=O)O)O2)CC[C@@H]1C

Standard InChI:  InChI=1S/C33H46O10/c1-21(6-10-26(23(3)9-13-29(34)35)41-32(40)15-14-30(36)37)7-11-27-24(4)16-18-33(42-27)19-17-25(5)28(43-33)12-8-22(2)20-31(38)39/h6-10,12-13,20,23-28H,11,14-19H2,1-5H3,(H,34,35)(H,36,37)(H,38,39)/b10-6+,12-8+,13-9+,21-7+,22-20+/t23-,24-,25-,26-,27+,28-,33-/m0/s1

Standard InChI Key:  ZSBFDVGJWZALQT-RCMDJKOFSA-N

Associated Targets(Human)

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

Associated Targets(non-human)

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: 602.72Molecular Weight (Monoisotopic): 602.3091AlogP: 5.85#Rotatable Bonds: 14
Polar Surface Area: 156.66Molecular Species: ACIDHBA: 7HBD: 3
#RO5 Violations: 2HBA (Lipinski): 10HBD (Lipinski): 3#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.85CX Basic pKa: CX LogP: 5.69CX LogD: -3.13
Aromatic Rings: Heavy Atoms: 43QED Weighted: 0.13Np Likeness Score: 1.70

References

1. 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