| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA477916
Max Phase: Preclinical
Molecular Formula: C24H38O4
Molecular Weight: 390.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)OC/C=C(\C)CC/C=C(\C)C[C@H](/C=C(\C)CCC=C(C)C)OC(C)=O
Standard InChI: InChI=1S/C24H38O4/c1-18(2)10-8-12-20(4)16-24(28-23(7)26)17-21(5)13-9-11-19(3)14-15-27-22(6)25/h10,13-14,16,24H,8-9,11-12,15,17H2,1-7H3/b19-14+,20-16+,21-13+/t24-/m0/s1
Standard InChI Key: NOPCXJLJBIFEMZ-MVVZCQSOSA-N
Associated Targets(non-human)
Corynebacterium ammoniagenes 75 Activities
Bacillus subtilis 32866 Activities
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Staphylococcus aureus 210822 Activities
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Streptococcus mutans 2687 Activities
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Cutibacterium acnes 887 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 |
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Properties
| Molecular Weight: 390.56 | Molecular Weight (Monoisotopic): 390.2770 | AlogP: 6.24 | #Rotatable Bonds: 12 |
| Polar Surface Area: 52.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.47 | CX LogD: 5.47 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.29 | Np Likeness Score: 2.17 |
References
| 1. Kubo I, Himejima M, Tsujimoto K, Muroi H, Ichikawa N.. (1992) Antibacterial activity of crinitol and its potentiation., 55 (6): [PMID:1522419] [10.1021/np50084a012] |
Source
Source(1):