| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA478784
Max Phase: Preclinical
Molecular Formula: C22H36O3
Molecular Weight: 348.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)O[C@@H](/C=C(\C)CCC=C(C)C)C/C(C)=C/CC/C(C)=C/CO
Standard InChI: InChI=1S/C22H36O3/c1-17(2)9-7-11-19(4)15-22(25-21(6)24)16-20(5)12-8-10-18(3)13-14-23/h9,12-13,15,22-23H,7-8,10-11,14,16H2,1-6H3/b18-13+,19-15+,20-12+/t22-/m0/s1
Standard InChI Key: LDGUVHWDRNJSCF-NOCSFPBJSA-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: 348.53 | Molecular Weight (Monoisotopic): 348.2664 | AlogP: 5.67 | #Rotatable Bonds: 11 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.03 | CX LogD: 5.03 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.39 | Np Likeness Score: 2.43 |
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):