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ID: ALA5181908
Max Phase: Preclinical
Molecular Formula: C23H25N3OS
Molecular Weight: 391.54
Associated Items:
Representations
Canonical SMILES: CC(C)c1cccc(NC(=O)N2CCC[C@H]2c2ncc(-c3ccccc3)s2)c1
Standard InChI: InChI=1S/C23H25N3OS/c1-16(2)18-10-6-11-19(14-18)25-23(27)26-13-7-12-20(26)22-24-15-21(28-22)17-8-4-3-5-9-17/h3-6,8-11,14-16,20H,7,12-13H2,1-2H3,(H,25,27)/t20-/m0/s1
Standard InChI Key: CZISSZWUQQBGMU-FQEVSTJZSA-N
Associated Targets(Human)
TRPV1 Tclin Vanilloid receptor (8273 Activities)
TRPV3 Tchem Transient receptor potential cation channel subfamily V member 3 (542 Activities)
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TRPA1 Tclin Transient receptor potential cation channel subfamily A member 1 (1847 Activities)
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TRPM8 Tclin Transient receptor potential cation channel subfamily M member 8 (1168 Activities)
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Associated Targets(non-human)
Mus musculus (284745 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 391.54 | Molecular Weight (Monoisotopic): 391.1718 | AlogP: 6.30 | #Rotatable Bonds: 4 |
| Polar Surface Area: 45.23 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.34 | CX Basic pKa: 2.06 | CX LogP: 5.29 | CX LogD: 5.29 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.57 | Np Likeness Score: -1.30 |
References
| 1. Qiao Y, Zhang Y, Qiao Z, He W, Chen Y, Song D, Wang G, Guo N, Shao L, Tian Z, Wang Q, Yan L, Qian H.. (2022) Discovery of (S)-N-(3-isopropylphenyl)-2-(5-phenylthiazol-2-yl)pyrrolidine-1-carboxamide as potent and brain-penetrant TRPV1 antagonist., 233 [PMID:35263708] [10.1016/j.ejmech.2022.114191] |
Source
Source(1):