Antimycin A2b

ID: ALA4280177

Chembl Id: CHEMBL4280177

Cas Number: 117552-77-9

PubChem CID: 10075804

Max Phase: Preclinical

Molecular Formula: C27H38N2O9

Molecular Weight: 534.61

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CCC

Standard InChI:  InChI=1S/C27H38N2O9/c1-5-7-8-9-12-19-24(38-21(31)11-6-2)17(4)37-27(35)22(16(3)36-26(19)34)29-25(33)18-13-10-14-20(23(18)32)28-15-30/h10,13-17,19,22,24,32H,5-9,11-12H2,1-4H3,(H,28,30)(H,29,33)/t16-,17+,19-,22+,24+/m1/s1

Standard InChI Key:  LYDAGTPXPZARPR-GFRRLMGDSA-N

Alternative Forms

  1. Parent:

    ALA4280177

    Antimycin A2b

Associated Targets(non-human)

Acly ATP-citrate synthase (147 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: 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: 534.61Molecular Weight (Monoisotopic): 534.2577AlogP: 3.23#Rotatable Bonds: 12
Polar Surface Area: 157.33Molecular Species: NEUTRALHBA: 9HBD: 3
#RO5 Violations: 1HBA (Lipinski): 11HBD (Lipinski): 3#RO5 Violations (Lipinski): 2
CX Acidic pKa: 7.51CX Basic pKa: CX LogP: 4.66CX LogD: 4.42
Aromatic Rings: 1Heavy Atoms: 38QED Weighted: 0.12Np Likeness Score: 0.93

References

1. Granchi C..  (2018)  ATP citrate lyase (ACLY) inhibitors: An anti-cancer strategy at the crossroads of glucose and lipid metabolism.,  157  [PMID:30195238] [10.1016/j.ejmech.2018.09.001]

Source