ID: ALA426523
Chembl Id: CHEMBL426523
PubChem CID: 16094343
Max Phase: Preclinical
Molecular Formula: C23H29NO
Molecular Weight: 335.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H]1CN2C[C@H](c3ccccc3)CC[C@H]2C[C@@]1(C)c1cccc(O)c1
Standard InChI: InChI=1S/C23H29NO/c1-17-15-24-16-19(18-7-4-3-5-8-18)11-12-21(24)14-23(17,2)20-9-6-10-22(25)13-20/h3-10,13,17,19,21,25H,11-12,14-16H2,1-2H3/t17-,19+,21-,23+/m0/s1
Standard InChI Key: RGXBTFPNFYCKOY-QYAKYFNYSA-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: 335.49 | Molecular Weight (Monoisotopic): 335.2249 | AlogP: 4.94 | #Rotatable Bonds: 2 |
| Polar Surface Area: 23.47 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.83 | CX Basic pKa: 10.49 | CX LogP: 4.51 | CX LogD: 2.46 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.84 | Np Likeness Score: 0.57 |
| 1. Le Bourdonnec B, Goodman AJ, Graczyk TM, Belanger S, Seida PR, DeHaven RN, Dolle RE.. (2006) Synthesis and pharmacological evaluation of novel octahydro-1H-pyrido[1,2-a]pyrazine as mu-opioid receptor antagonists., 49 (25): [PMID:17149859] [10.1021/jm0604878] |
| 2. Le Bourdonnec B, Goodman AJ, Michaut M, Ye HF, Graczyk TM, Belanger S, Herbertz T, Yap GP, DeHaven RN, Dolle RE.. (2006) Elucidation of the bioactive conformation of the N-substituted trans-3,4-dimethyl-4-(3-hydroxyphenyl)piperidine class of mu-opioid receptor antagonists., 49 (25): [PMID:17149858] [10.1021/jm060486f] |
| 3. (2013) Opioid antagonists, |
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