| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2442051
Max Phase: Preclinical
Molecular Formula: C21H22N2O2S
Molecular Weight: 366.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCN(Cc1cccs1)C(=O)c1ccccc1OCc1ccccc1
Standard InChI: InChI=1S/C21H22N2O2S/c22-12-13-23(15-18-9-6-14-26-18)21(24)19-10-4-5-11-20(19)25-16-17-7-2-1-3-8-17/h1-11,14H,12-13,15-16,22H2
Standard InChI Key: AQAVZJKBBCGSGM-UHFFFAOYSA-N
Associated Targets(Human)
Transient receptor potential cation channel subfamily M member 8 1168 Activities
Liver microsomes 16955 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: 366.49 | Molecular Weight (Monoisotopic): 366.1402 | AlogP: 3.93 | #Rotatable Bonds: 8 |
| Polar Surface Area: 55.56 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.15 | CX LogP: 3.68 | CX LogD: 1.94 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.66 | Np Likeness Score: -1.67 |
References
| 1. Brown A, Ellis D, Favor DA, Kirkup T, Klute W, MacKenny M, McMurray G, Stennett A.. (2013) Serendipity in drug-discovery: a new series of 2-(benzyloxy)benzamides as TRPM8 antagonists., 23 (22): [PMID:24080460] [10.1016/j.bmcl.2013.09.016] |
Source
Source(1):