ID: ALA3633582

Max Phase: Preclinical

Molecular Formula: C40H51NO9

Molecular Weight: 689.85

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  C/C=C/C/C=C(/C)[C@@H](CC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)CC/C=C/NC(=O)OC)oc1=O)OC(=O)[C@](C)(OC)c1ccccc1

Standard InChI:  InChI=1S/C40H51NO9/c1-9-10-12-17-28(3)33(50-38(45)40(6,48-8)31-19-13-11-14-20-31)24-22-27(2)21-23-30(5)36(43)35-32(42)26-34(49-37(35)44)29(4)18-15-16-25-41-39(46)47-7/h9-11,13-14,16-17,19-21,23,25-26,29,33,42H,12,15,18,22,24H2,1-8H3,(H,41,46)/b10-9+,25-16+,27-21+,28-17-,30-23+/t29-,33-,40-/m1/s1

Standard InChI Key:  IDZZHPZLWUVPAS-KQPXLJNMSA-N

Associated Targets(non-human)

Staphylococcus simulans 400 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Mycolicibacterium phlei 631 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Bacillus licheniformis 140 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

Properties

Molecular Weight: 689.85Molecular Weight (Monoisotopic): 689.3564AlogP: 8.34#Rotatable Bonds: 18
Polar Surface Area: 141.37Molecular Species: NEUTRALHBA: 9HBD: 2
#RO5 Violations: 2HBA (Lipinski): 10HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 6.86CX Basic pKa: CX LogP: 8.38CX LogD: 7.74
Aromatic Rings: 2Heavy Atoms: 50QED Weighted: 0.05Np Likeness Score: 1.19

References

1. Schäberle TF, Schmitz A, Zocher G, Schiefer A, Kehraus S, Neu E, Roth M, Vassylyev DG, Stehle T, Bierbaum G, Hoerauf A, Pfarr K, König GM..  (2015)  Insights into Structure-Activity Relationships of Bacterial RNA Polymerase Inhibiting Corallopyronin Derivatives.,  78  (10): [PMID:26431157] [10.1021/acs.jnatprod.5b00175]

Source