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ID: ALA1257351
Max Phase: Preclinical
Molecular Formula: C19H37NO4S
Molecular Weight: 375.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@@H](O)CCCCC/C=C\CCCCCCCC(=O)NS(C)(=O)=O
Standard InChI: InChI=1S/C19H37NO4S/c1-3-18(21)16-14-12-10-8-6-4-5-7-9-11-13-15-17-19(22)20-25(2,23)24/h4,6,18,21H,3,5,7-17H2,1-2H3,(H,20,22)/b6-4-/t18-/m1/s1
Standard InChI Key: VXWYTORCKJHROG-WLPBJKJWSA-N
Associated Targets(non-human)
Mannheimia haemolytica 42 Activities
Pasteurella multocida 1166 Activities
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Actinobacillus pleuropneumoniae 73 Activities
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Histophilus somni 12 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: 375.58 | Molecular Weight (Monoisotopic): 375.2443 | AlogP: 4.07 | #Rotatable Bonds: 16 |
| Polar Surface Area: 83.47 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.08 | CX Basic pKa: | CX LogP: 4.07 | CX LogD: 3.13 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.31 | Np Likeness Score: 0.63 |
References
| 1. Watanabe T, Kurata I, Hayashi C, Igarashi M, Sawa R, Takahashi Y, Akamatsu Y.. (2010) The synthesis of paleic acid, an antimicrobial agent effective against Mannheimia and Pasteurella, and its structurally related derivatives., 20 (19): [PMID:20728353] [10.1016/j.bmcl.2010.07.115] |
Source
Source(1):