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ID: ALA338297
Max Phase: Preclinical
Molecular Formula: C10H14INO2
Molecular Weight: 307.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(CCN)c(OC)cc1I
Standard InChI: InChI=1S/C10H14INO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3
Standard InChI Key: PQHQBRJAAZQXHL-UHFFFAOYSA-N
Associated Targets(Human)
Homo sapiens 32628 Activities
Whole blood 398 Activities
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Associated Targets(non-human)
Serotonin receptor 2a and 2c (5HT2A and 5HT2C) 162 Activities
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Rattus norvegicus 775804 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: 307.13 | Molecular Weight (Monoisotopic): 307.0069 | AlogP: 1.81 | #Rotatable Bonds: 4 |
| Polar Surface Area: 44.48 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.68 | CX LogP: 2.00 | CX LogD: -0.21 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.86 | Np Likeness Score: 0.05 |
References
| 1. Clare BW.. (1998) The frontier orbital phase angles: novel QSAR descriptors for benzene derivatives, applied to phenylalkylamine hallucinogens., 41 (20): [PMID:9748359] [10.1021/jm980144c] |
| 2. Nichols DE, Frescas S, Marona-Lewicka D, Huang X, Roth BL, Gudelsky GA, Nash JF.. (1994) 1-(2,5-Dimethoxy-4-(trifluoromethyl)phenyl)-2-aminopropane: a potent serotonin 5-HT2A/2C agonist., 37 (25): [PMID:7996545] [10.1021/jm00051a011] |
| 3. Noorizadeh H, Noorizadeh M, Farmany A. (2012) Advanced QSRR models of toxicological screening of basic drugs in whole blood by UPLC-TOFMS, 21 (12): [10.1007/s00044-012-9977-1] |
Source
Source(1):