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ID: ALA5187130
Max Phase: Preclinical
Molecular Formula: C22H24FNO
Molecular Weight: 337.44
Associated Items:
ID: ALA5187130
Max Phase: Preclinical
Molecular Formula: C22H24FNO
Molecular Weight: 337.44
Associated Items:
Canonical SMILES: O[C@@H](CN1[C@@H]2CC[C@H]1C/C(=C\c1ccc(F)cc1)C2)c1ccccc1
Standard InChI: InChI=1S/C22H24FNO/c23-19-8-6-16(7-9-19)12-17-13-20-10-11-21(14-17)24(20)15-22(25)18-4-2-1-3-5-18/h1-9,12,20-22,25H,10-11,13-15H2/b17-12-/t20-,21+,22+/m1/s1
Standard InChI Key: QAKIFANVEMXIBS-LGNPHWTCSA-N
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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 |
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: 337.44 | Molecular Weight (Monoisotopic): 337.1842 | AlogP: 4.57 | #Rotatable Bonds: 4 |
Polar Surface Area: 23.47 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 9.38 | CX LogP: 4.35 | CX LogD: 2.37 |
Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.88 | Np Likeness Score: -0.50 |
1. Bechthold E, Schreiber JA, Ritter N, Schepmann D, Daniliuc C, Seebohm G, Wünsch B.. (2022) Synthesis and biological evaluation of conformationally restricted GluN2B ligands derived from eliprodil., 237 [PMID:35468513] [10.1016/j.ejmech.2022.114359] |
2. Bechthold E, Schreiber JA, Ritter N, Grey L, Schepmann D, Daniliuc C, González-Cano R, Nieto FR, Seebohm G, Wünsch B.. (2022) Synthesis of tropane-based σ1 receptor antagonists with antiallodynic activity., 230 [PMID:35065412] [10.1016/j.ejmech.2022.114113] |
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