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

ID: ALA4776084

PubChem CID: 162643054

Max Phase: Preclinical

Molecular Formula: C35H52N4O8

Molecular Weight: 656.82

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCCN3CCCC3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O

Standard InChI:  InChI=1S/C35H52N4O8/c1-21-17-25-30(37-13-10-16-39-14-7-8-15-39)27(40)20-26(32(25)42)38-34(43)22(2)11-9-12-28(45-5)33(47-35(36)44)24(4)19-23(3)31(41)29(18-21)46-6/h9,11-12,19-21,23,28-29,31,33,37,41H,7-8,10,13-18H2,1-6H3,(H2,36,44)(H,38,43)/b12-9-,22-11+,24-19+/t21-,23+,28+,29+,31-,33+/m1/s1

Standard InChI Key:  JESPMFITLIOJOF-KCXRSMJOSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4776084

    ---

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: 656.82Molecular Weight (Monoisotopic): 656.3785AlogP: 2.84#Rotatable Bonds: 8
Polar Surface Area: 169.52Molecular Species: NEUTRALHBA: 10HBD: 4
#RO5 Violations: 1HBA (Lipinski): 12HBD (Lipinski): 5#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.78CX Basic pKa: 8.29CX LogP: 2.32CX LogD: 1.37
Aromatic Rings: Heavy Atoms: 47QED Weighted: 0.17Np Likeness Score: 1.86

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