Cybastacine A

ID: ALA4167246

Chembl Id: CHEMBL4167246

PubChem CID: 139051842

Max Phase: Preclinical

Molecular Formula: C26H43N3O

Molecular Weight: 413.65

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC1(C)CCC[C@]2(C)C3=C(CC[C@@H]12)[C@@]1(C)CC[C@@]2(C)NC(=N)NC[C@@H]2[C@@]1(C)C[C@H]3O

Standard InChI:  InChI=1S/C26H43N3O/c1-22(2)10-7-11-23(3)18(22)9-8-16-20(23)17(30)14-25(5)19-15-28-21(27)29-26(19,6)13-12-24(16,25)4/h17-19,30H,7-15H2,1-6H3,(H3,27,28,29)/t17-,18+,19-,23+,24-,25-,26-/m1/s1

Standard InChI Key:  RQEHMIXSAUDXKZ-PVQKCIGPSA-N

Alternative Forms

  1. Parent:

    ALA4167246

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Associated Targets(non-human)

Staphylococcus epidermidis (22802 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Enterococcus faecium (13803 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Enterococcus faecalis (29875 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Streptococcus pyogenes (16140 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Tsukamurella pulmonis (3 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Nocardia cyriacigeorgica (11 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Nocardia carnea (11 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mycobacteroides abscessus (2066 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: 413.65Molecular Weight (Monoisotopic): 413.3406AlogP: 4.98#Rotatable Bonds: 0
Polar Surface Area: 68.14Molecular Species: BASEHBA: 2HBD: 4
#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 4#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 12.10CX LogP: 3.69CX LogD: 1.28
Aromatic Rings: 0Heavy Atoms: 30QED Weighted: 0.42Np Likeness Score: 2.66

References

1. Cabanillas AH, Tena Pérez V, Maderuelo Corral S, Rosero Valencia DF, Martel Quintana A, Ortega Doménech M, Rumbero Sánchez Á..  (2018)  Cybastacines A and B: Antibiotic Sesterterpenes from a Nostoc sp. Cyanobacterium.,  81  (2): [PMID:29432010] [10.1021/acs.jnatprod.7b00638]

Source