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ID: ALA54778
Max Phase: Preclinical
Molecular Formula: C20H25NO2
Molecular Weight: 311.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccc(OCCN2CCC(Cc3ccccc3)CC2)cc1
Standard InChI: InChI=1S/C20H25NO2/c22-19-6-8-20(9-7-19)23-15-14-21-12-10-18(11-13-21)16-17-4-2-1-3-5-17/h1-9,18,22H,10-16H2
Standard InChI Key: CSOKNRXDEKJUFZ-UHFFFAOYSA-N
Associated Targets(non-human)
Grin1 Glutamate NMDA receptor; Grin1/Grin2a (798 Activities)
Grin1 Glutamate NMDA receptor; Grin1/Grin2b (1028 Activities)
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Grin1 Glutamate NMDA receptor; Grin1/Grin2c (1127 Activities)
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Adra1b Adrenergic receptor alpha-1 (5652 Activities)
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Rattus (17 Activities)
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Mus musculus (284745 Activities)
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Grin3a Glutamate [NMDA] receptor subunit 3A (29 Activities)
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Grin2c Glutamate [NMDA] receptor subunit epsilon 3 (367 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 |
|---|
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: 311.42 | Molecular Weight (Monoisotopic): 311.1885 | AlogP: 3.73 | #Rotatable Bonds: 6 |
| Polar Surface Area: 32.70 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.97 | CX Basic pKa: 8.88 | CX LogP: 3.93 | CX LogD: 2.71 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.88 | Np Likeness Score: -0.53 |
References
| 1. Schelkun RM, Yuen PW, Serpa K, Meltzer LT, Wise LD, Whittemore ER, Woodward RM.. (2000) Subtype-selective N-methyl-D-aspartate receptor antagonists: benzimidazalone and hydantoin as phenol replacements., 43 (9): [PMID:10794706] [10.1021/jm990537r] |
| 2. Zhou ZL, Cai SX, Whittemore ER, Konkoy CS, Espitia SA, Tran M, Rock DM, Coughenour LL, Hawkinson JE, Boxer PA, Bigge CF, Wise LD, Weber E, Woodward RM, Keana JF.. (1999) 4-Hydroxy-1-[2-(4-hydroxyphenoxy)ethyl]-4-(4-methylbenzyl)piperidine: a novel, potent, and selective NR1/2B NMDA receptor antagonist., 42 (15): [PMID:10425109] [10.1021/jm990246i] |
Source
Source(1):