NA

ID: ALA4758814

Chembl Id: CHEMBL4758814

PubChem CID: 162657440

Max Phase: Preclinical

Molecular Formula: C29H41NO4

Molecular Weight: 467.65

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CO[C@]12CCC3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@@H]2O5

Standard InChI:  InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24+,26-,27?,28-,29-/m1/s1

Standard InChI Key:  RMRJXGBAOAMLHD-XBLLZRLESA-N

Alternative Forms

  1. Parent:

    ALA4758814

    ---

Associated Targets(non-human)

Oprm1 Mu opioid receptor (6060 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Oprd1 Delta opioid receptor (3911 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
OPRK1 Kappa opioid receptor (4577 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Oprd1 Opioid receptors; mu & delta (878 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 467.65Molecular Weight (Monoisotopic): 467.3036AlogP: 4.41#Rotatable Bonds: 4
Polar Surface Area: 62.16Molecular Species: BASEHBA: 5HBD: 2
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 10.42CX Basic pKa: 9.63CX LogP: 3.55CX LogD: 1.61
Aromatic Rings: 1Heavy Atoms: 34QED Weighted: 0.69Np Likeness Score: 1.56

References

1. Szűcs E,Marton J,Szabó Z,Hosztafi S,Kékesi G,Tuboly G,Bánki L,Horváth G,Szabó PT,Tömböly C,Varga ZK,Benyhe S,Ötvös F.  (2020)  Synthesis, biochemical, pharmacological characterization and in silico profile modelling of highly potent opioid orvinol and thevinol derivatives.,  191  [PMID:32092588] [10.1016/j.ejmech.2020.112145]

Source