ID: ALA4126432
Chembl Id: CHEMBL4126432
PubChem CID: 3496707
Max Phase: Preclinical
Molecular Formula: C19H26N2S
Molecular Weight: 314.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: S=C(NCCc1ccccc1)NC1C2CC3CC(C2)CC1C3
Standard InChI: InChI=1S/C19H26N2S/c22-19(20-7-6-13-4-2-1-3-5-13)21-18-16-9-14-8-15(11-16)12-17(18)10-14/h1-5,14-18H,6-12H2,(H2,20,21,22)
Standard InChI Key: YFJGVWIKVQDJTD-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 314.50 | Molecular Weight (Monoisotopic): 314.1817 | AlogP: 3.52 | #Rotatable Bonds: 4 |
| Polar Surface Area: 24.06 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.16 | CX LogD: 4.16 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.83 | Np Likeness Score: -0.85 |
| 1. Burmistrov V, Morisseau C, Pitushkin D, Karlov D, Fayzullin RR, Butov GM, Hammock BD.. (2018) Adamantyl thioureas as soluble epoxide hydrolase inhibitors., 28 (13): [PMID:29803731] [10.1016/j.bmcl.2018.05.024] |
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