Ethyl 4-(((4E,6Z,8S,9S,10E,12S,13R,14S,16R)-9-(carbamoyloxy)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl)amino)piperidine-1-carboxylate

ID: ALA4796409

PubChem CID: 162674542

Max Phase: Preclinical

Molecular Formula: C36H52N4O10

Molecular Weight: 700.83

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CCOC(=O)N1CCC(NC2=C3C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC2=O)C3=O)CC1

Standard InChI:  InChI=1S/C36H52N4O10/c1-8-49-36(46)40-14-12-24(13-15-40)38-30-25-16-20(2)17-29(48-7)31(42)22(4)18-23(5)33(50-35(37)45)28(47-6)11-9-10-21(3)34(44)39-26(32(25)43)19-27(30)41/h9-11,18-20,22,24,28-29,31,33,38,42H,8,12-17H2,1-7H3,(H2,37,45)(H,39,44)/b11-9-,21-10+,23-18+/t20-,22+,28+,29+,31-,33+/m1/s1

Standard InChI Key:  WKJCZMVINQHESV-ZJPQFJDJSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4796409

    ---

Associated Targets(Human)

SK-BR-3 (5175 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SK-OV-3 (52876 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PC-3 (62116 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
U-87 MG (3946 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A549 (127892 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: 700.83Molecular Weight (Monoisotopic): 700.3683AlogP: 2.97#Rotatable Bonds: 6
Polar Surface Area: 195.82Molecular Species: NEUTRALHBA: 11HBD: 4
#RO5 Violations: 2HBA (Lipinski): 14HBD (Lipinski): 5#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.78CX Basic pKa: CX LogP: 2.06CX LogD: 2.06
Aromatic Rings: Heavy Atoms: 50QED Weighted: 0.23Np Likeness Score: 1.63

References

1. Skrzypczak N,Pyta K,Ruszkowski P,Gdaniec M,Bartl F,Przybylski P.  (2020)  Synthesis, structure and anticancer activity of new geldanamycin amine analogs containing C(17)- or C(20)- flexible and rigid arms as well as closed or open ansa-bridges.,  202  [PMID:32663707] [10.1016/j.ejmech.2020.112624]

Source