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ID: ALA373437
Max Phase: Preclinical
Molecular Formula: C12H17NO
Molecular Weight: 191.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OCc1ccccc1C1CCCNC1
Standard InChI: InChI=1S/C12H17NO/c14-9-11-4-1-2-6-12(11)10-5-3-7-13-8-10/h1-2,4,6,10,13-14H,3,5,7-9H2
Standard InChI Key: WOYZOOQUMXHPKA-UHFFFAOYSA-N
Associated Targets(Human)
TACR1 Tclin Neurokinin 1 receptor (6273 Activities)
PDE2A Tclin Phosphodiesterase 2A (1799 Activities)
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PDE3A Tclin Phosphodiesterase 3 (1749 Activities)
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PDE4A Tclin Phosphodiesterase 4 (3344 Activities)
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PDE5A Tclin Phosphodiesterase 5A (5113 Activities)
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ACHE Tclin Acetylcholinesterase (18204 Activities)
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MAOB Tclin Monoamine oxidase B (8835 Activities)
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ADRA1A Tclin Adrenergic receptor alpha-1 (948 Activities)
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Associated Targets(non-human)
Maob Monoamine oxidase (439 Activities)
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Adra1b Adrenergic receptor alpha-1 (5652 Activities)
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Adra2c Adrenergic receptor alpha-2 (3313 Activities)
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Htr3a Serotonin (5-HT) receptor (353 Activities)
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Prkaca cAMP-dependent protein kinase alpha-catalytic subunit (47 Activities)
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Abat Gamma-amino-N-butyrate transaminase (95 Activities)
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PNMT Phenylethanolamine N-methyltransferase (752 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: 191.27 | Molecular Weight (Monoisotopic): 191.1310 | AlogP: 1.65 | #Rotatable Bonds: 2 |
| Polar Surface Area: 32.26 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.02 | CX LogP: 1.39 | CX LogD: -1.14 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.74 | Np Likeness Score: 0.42 |
References
| 1. Lameijer EW, Tromp RA, Spanjersberg RF, Brussee J, Ijzerman AP.. (2007) Designing active template molecules by combining computational de novo design and human chemist's expertise., 50 (8): [PMID:17367122] [10.1021/jm061356+] |
| 2. Reymond J, van Deursen R, Blum LC, Ruddigkeit L. (2010) Chemical space as a source for new drugs, 1 (1): [10.1039/C0MD00020E] |
Source
Source(1):