5,14-bis(3-chloro-2-hydroxypropyl) (4R,5R,9R,10R)-5,9-dimethyl-16-(propan-2-yl)tetracyclo[10.2.2.0^{1,10}.0^{4,9}]hexadec-15-ene-5,14-dicarboxylate

ID: ALA3358314

PubChem CID: 118722787

Max Phase: Preclinical

Molecular Formula: C29H44Cl2O6

Molecular Weight: 559.57

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)C1=CC23CC[C@@H]4[C@](C)(CCC[C@@]4(C)C(=O)OCC(O)CCl)[C@H]2CC1CC3C(=O)OCC(O)CCl

Standard InChI:  InChI=1S/C29H44Cl2O6/c1-17(2)21-12-29-9-6-23-27(3,7-5-8-28(23,4)26(35)37-16-20(33)14-31)24(29)11-18(21)10-22(29)25(34)36-15-19(32)13-30/h12,17-20,22-24,32-33H,5-11,13-16H2,1-4H3/t18?,19?,20?,22?,23-,24-,27+,28-,29?/m1/s1

Standard InChI Key:  RKKUYLWNXGUBNM-QJYHCINMSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA3358314

    ---

Associated Targets(non-human)

Trametes versicolor (86 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Gloeophyllum trabeum (56 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: 559.57Molecular Weight (Monoisotopic): 558.2515AlogP: 5.10#Rotatable Bonds: 9
Polar Surface Area: 93.06Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: 2HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 13.27CX Basic pKa: CX LogP: 5.06CX LogD: 5.06
Aromatic Rings: Heavy Atoms: 37QED Weighted: 0.23Np Likeness Score: 1.72

References

1. Wang H, Nguyen TT, Li S, Liang T, Zhang Y, Li J..  (2015)  Quantitative structure-activity relationship of antifungal activity of rosin derivatives.,  25  (2): [PMID:25466709] [10.1016/j.bmcl.2014.11.034]

Source