byrostatin 1

ID: ALA223661

Chembl Id: CHEMBL223661

PubChem CID: 44421609

Max Phase: Preclinical

Molecular Formula: C47H68O16

Molecular Weight: 889.05

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Synonyms: Byrostatin 1 | byrostatin 1|CHEMBL223661

Canonical SMILES:  CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3C[C@H](C(C)=O)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3

Standard InChI:  InChI=1S/C47H68O16/c1-10-11-12-13-14-15-39(51)61-43-31(22-41(53)58-9)21-34-26-38(29(3)49)60-42(54)24-32(50)23-35-25-37(28(2)48)45(6,7)46(55,62-35)27-36-19-30(20-40(52)57-8)18-33(59-36)16-17-44(4,5)47(43,56)63-34/h12-17,20,22,29,32-38,43,49-50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16+,30-20+,31-22+/t29-,32-,33+,34+,35-,36+,37-,38-,43+,46+,47-/m1/s1

Standard InChI Key:  GVQHWXLUZSJNJI-YZLRBXBPSA-N

Alternative Forms

  1. Parent:

    ALA223661

    BYROSTATIN 1

Associated Targets(Human)

RASGRP1 Tchem RAS guanyl-releasing protein 1 (22 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Jurkat (10389 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Rat1 (211 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: 889.05Molecular Weight (Monoisotopic): 888.4507AlogP: 4.55#Rotatable Bonds: 9
Polar Surface Area: 230.88Molecular Species: NEUTRALHBA: 16HBD: 4
#RO5 Violations: 2HBA (Lipinski): 16HBD (Lipinski): 4#RO5 Violations (Lipinski): 2
CX Acidic pKa: 10.59CX Basic pKa: CX LogP: 5.45CX LogD: 5.45
Aromatic Rings: Heavy Atoms: 63QED Weighted: 0.08Np Likeness Score: 1.72

References

1. Stone JC, Stang SL, Zheng Y, Dower NA, Brenner SE, Baryza JL, Wender PA..  (2004)  Synthetic bryostatin analogues activate the RasGRP1 signaling pathway.,  47  (26): [PMID:15588099] [10.1021/jm0495069]

Source