| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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XENOCOUMACIN II
ID: ALA520532
Max Phase: Preclinical
Molecular Formula: C21H29NO7
Molecular Weight: 407.46
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Xenocoumacin Ii
Synonyms from Alternative Forms(1):
Canonical SMILES: CC(C)CC(NC(=O)[C@@H](O)[C@@H](O)C1CCCO1)C1Cc2cccc(O)c2C(=O)O1
Standard InChI: InChI=1S/C21H29NO7/c1-11(2)9-13(22-20(26)19(25)18(24)15-7-4-8-28-15)16-10-12-5-3-6-14(23)17(12)21(27)29-16/h3,5-6,11,13,15-16,18-19,23-25H,4,7-10H2,1-2H3,(H,22,26)/t13?,15?,16?,18-,19-/m0/s1
Standard InChI Key: SPKBVDIVCYEUDB-VXJHISKFSA-N
Associated Targets(non-human)
Xanthomonas campestris 200 Activities
Ralstonia solanacearum 520 Activities
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Pseudomonas syringae 110 Activities
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Bacillus subtilis 32866 Activities
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Mammaliicoccus lentus 29 Activities
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Artemia salina 1320 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 407.46 | Molecular Weight (Monoisotopic): 407.1944 | AlogP: 0.91 | #Rotatable Bonds: 7 |
| Polar Surface Area: 125.32 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.65 | CX Basic pKa: | CX LogP: 2.10 | CX LogD: 2.10 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.50 | Np Likeness Score: 1.35 |
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] |
Source
Source(1):