| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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PAECILOSETIN
ID: ALA464766
Max Phase: Preclinical
Molecular Formula: C22H31NO4
Molecular Weight: 373.49
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Paecilosetin
Synonyms from Alternative Forms(1):
Canonical SMILES: C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)/C(O)=C1\C(=O)N[C@@H](C(C)O)C1=O
Standard InChI: InChI=1S/C22H31NO4/c1-5-6-15-9-8-14-11-12(2)7-10-16(14)22(15,4)20(26)17-19(25)18(13(3)24)23-21(17)27/h5-6,8-9,12-16,18,24,26H,7,10-11H2,1-4H3,(H,23,27)/b6-5+,20-17+/t12-,13?,14-,15-,16-,18+,22-/m1/s1
Standard InChI Key: MOMBVLIMWZDBMW-CXKYXDEWSA-N
Associated Targets(non-human)
P388 20296 Activities
Bacillus subtilis 32866 Activities
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Amorphotheca resinae 75 Activities
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Trichophyton mentagrophytes 4846 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 373.49 | Molecular Weight (Monoisotopic): 373.2253 | AlogP: 3.07 | #Rotatable Bonds: 3 |
| Polar Surface Area: 86.63 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.69 | CX Basic pKa: | CX LogP: 2.86 | CX LogD: 0.21 |
| Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.31 | Np Likeness Score: 2.64 |
References
| 1. Lang G, Blunt JW, Cummings NJ, Cole AL, Munro MH.. (2005) Paecilosetin, a new bioactive fungal metabolite from a New Zealand isolate of Paecilomyces farinosus., 68 (5): [PMID:15921439] [10.1021/np0500979] |
Source
Source(1):