Xenortide B

ID: ALA486287

Chembl Id: CHEMBL486287

PubChem CID: 24900169

Max Phase: Preclinical

Molecular Formula: C27H36N4O2

Molecular Weight: 448.61

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CN[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCc1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C27H36N4O2/c1-19(2)16-24(28-3)27(33)31(4)25(17-20-10-6-5-7-11-20)26(32)29-15-14-21-18-30-23-13-9-8-12-22(21)23/h5-13,18-19,24-25,28,30H,14-17H2,1-4H3,(H,29,32)/t24-,25-/m0/s1

Standard InChI Key:  SOIIKURIVIWMKK-DQEYMECFSA-N

Alternative Forms

  1. Parent:

    ALA486287

    XENORTIDE B

Associated Targets(non-human)

Artemia salina (1320 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Xanthomonas campestris (200 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Ralstonia solanacearum (520 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudomonas syringae (110 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Bacillus subtilis (32866 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mammaliicoccus lentus (29 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudomonas fluorescens (1630 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Erwinia amylovora (182 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Escherichia coli (133304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Nakaseomyces glabratus (9108 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
L6 (7924 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasmodium falciparum (966862 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Leishmania donovani (89745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Trypanosoma cruzi (99888 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Trypanosoma brucei rhodesiense (7991 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: 448.61Molecular Weight (Monoisotopic): 448.2838AlogP: 3.53#Rotatable Bonds: 11
Polar Surface Area: 77.23Molecular Species: BASEHBA: 3HBD: 3
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 8.82CX LogP: 3.98CX LogD: 2.55
Aromatic Rings: 3Heavy Atoms: 33QED Weighted: 0.42Np Likeness Score: 0.10

References

1. Lang G, Kalvelage T, Peters A, Wiese J, Imhoff JF..  (2008)  Linear and cyclic peptides from the entomopathogenic bacterium Xenorhabdus nematophilus.,  71  (6): [PMID:18491867] [10.1021/np800053n]
2. Reimer D, Nollmann FI, Schultz K, Kaiser M, Bode HB..  (2014)  Xenortide Biosynthesis by Entomopathogenic Xenorhabdus nematophila.,  77  (8): [PMID:25080196] [10.1021/np500390b]

Source