1-(((4aR,6R,6aR,9S,11S,11aS,11bS,12R)-11b-(acetoxymethyl)-11-hydroxy-6-methoxy-4,4-dimethyl-8-methylene-7-oxotetradecahydro-6a,9-methanocyclohepta[a]naphthalen-12-yl)oxy)-(S)-1-oxohexan-2-aminium-2,2,2-trifluoroacetate

ID: ALA4534673

PubChem CID: 155547383

Max Phase: Preclinical

Molecular Formula: C31H46F3NO9

Molecular Weight: 519.68

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  C=C1C(=O)[C@]23[C@H](OC(=O)[C@@H](N)CCCC)[C@H]1C[C@H](O)[C@H]2[C@]1(COC(C)=O)CCCC(C)(C)[C@H]1C[C@H]3OC.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C29H45NO7.C2HF3O2/c1-7-8-10-19(30)26(34)37-25-18-13-20(32)23-28(15-36-17(3)31)12-9-11-27(4,5)21(28)14-22(35-6)29(23,25)24(33)16(18)2;3-2(4,5)1(6)7/h18-23,25,32H,2,7-15,30H2,1,3-6H3;(H,6,7)/t18-,19-,20-,21+,22+,23-,25+,28-,29+;/m0./s1

Standard InChI Key:  RYGZBOGXBABPQS-PQXGSNKJSA-N

Molfile:  

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M  END

Associated Targets(Human)

TE-1 (337 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MGC-803 (6426 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: 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: 519.68Molecular Weight (Monoisotopic): 519.3196AlogP: 3.33#Rotatable Bonds: 8
Polar Surface Area: 125.15Molecular Species: NEUTRALHBA: 8HBD: 2
#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 7.20CX LogP: 3.07CX LogD: 2.86
Aromatic Rings: Heavy Atoms: 37QED Weighted: 0.37Np Likeness Score: 2.90

References

1. Ke Y, Hu TX, Huo JF, Yan JK, Wang JY, Yang RH, Xie H, Liu Y, Wang N, Zheng ZJ, Sun YX, Wang C, Du J, Liu HM..  (2019)  Synthesis and in vitro biological evaluation of novel derivatives of Flexicaulin A condensation with amino acid trifluoroacetate.,  182  [PMID:31494472] [10.1016/j.ejmech.2019.111645]

Source