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ID: ALA302997
Max Phase: Preclinical
Molecular Formula: C20H25N3O
Molecular Weight: 323.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
Standard InChI: InChI=1S/C20H25N3O/c1-4-12(2)22-20(24)14-8-16-15-6-5-7-17-19(15)13(10-21-17)9-18(16)23(3)11-14/h5-8,10,12,14,18,21H,4,9,11H2,1-3H3,(H,22,24)/t12-,14+,18+/m0/s1
Standard InChI Key: NYFSQPDQLFFBRA-WPKBUWHJSA-N
Associated Targets(non-human)
Rattus norvegicus 775804 Activities
Serotonin receptor 2a and 2b (5HT2A and 5HT2B) 71 Activities
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Serotonin 1a (5-HT1a) receptor 8655 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: 323.44 | Molecular Weight (Monoisotopic): 323.1998 | AlogP: 2.95 | #Rotatable Bonds: 3 |
| Polar Surface Area: 48.13 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.93 | CX LogP: 2.64 | CX LogD: 2.00 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.91 | Np Likeness Score: 0.55 |
References
| 1. Oberlender R, Pfaff RC, Johnson MP, Huang XM, Nichols DE.. (1992) Stereoselective LSD-like activity in d-lysergic acid amides of (R)- and (S)-2-aminobutane., 35 (2): [PMID:1732537] [10.1021/jm00080a001] |
Source
Source(1):