Tamulamide A

ID: ALA1097208

Chembl Id: CHEMBL1097208

PubChem CID: 46211326

Max Phase: Preclinical

Molecular Formula: C35H45NO10

Molecular Weight: 639.74

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(=O)NC[C@@H]1O[C@@H]2C[C@]3(C)O[C@@H]4C=C[C@@H]5O[C@@H]6C=C[C@@H]7O[C@H](/C=C/C=C/C=O)C=C[C@H]7O[C@H]6C[C@H]5O[C@@]4(C)C[C@H]3O[C@H]2C[C@H]1O

Standard InChI:  InChI=1S/C35H45NO10/c1-20(38)36-19-31-22(39)15-27-30(43-31)17-34(2)33(44-27)18-35(3)32(46-34)13-12-26-29(45-35)16-28-25(41-26)11-10-23-24(42-28)9-8-21(40-23)7-5-4-6-14-37/h4-14,21-33,39H,15-19H2,1-3H3,(H,36,38)/b6-4+,7-5+/t21-,22-,23+,24-,25-,26+,27+,28+,29-,30-,31+,32-,33-,34+,35+/m1/s1

Standard InChI Key:  QBNANTHTVCSSKS-PXIDHJHOSA-N

Alternative Forms

  1. Parent:

    ALA1097208

    TAMULAMIDE A

Associated Targets(non-human)

Gambusia affinis (76 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Ovis aries (854 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: 639.74Molecular Weight (Monoisotopic): 639.3043AlogP: 2.18#Rotatable Bonds: 5
Polar Surface Area: 131.01Molecular Species: NEUTRALHBA: 10HBD: 2
#RO5 Violations: 1HBA (Lipinski): 11HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: CX LogP: 0.78CX LogD: 0.78
Aromatic Rings: Heavy Atoms: 46QED Weighted: 0.20Np Likeness Score: 2.17

References

1. Truxal LT, Bourdelais AJ, Jacocks H, Abraham WM, Baden DG..  (2010)  Characterization of tamulamides A and B, polyethers isolated from the marine dinoflagellate Karenia brevis.,  73  (4): [PMID:20218657] [10.1021/np900541w]

Source