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ID: ALA122757
Max Phase: Preclinical
Molecular Formula: C16H15I2NO2
Molecular Weight: 507.11
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1cc2c(cc1O)C(Cc1cc(I)cc(I)c1)NCC2
Standard InChI: InChI=1S/C16H15I2NO2/c17-11-3-9(4-12(18)7-11)5-14-13-8-16(21)15(20)6-10(13)1-2-19-14/h3-4,6-8,14,19-21H,1-2,5H2
Standard InChI Key: PDQNCKWPRIQWGX-UHFFFAOYSA-N
Associated Targets(Human)
ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)
TBXA2R Tclin Thromboxane A2 receptor (5717 Activities)
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ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)
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ADRB1 Tclin Adrenergic receptor beta; ADRB1 & ADRB2 (240 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: 507.11 | Molecular Weight (Monoisotopic): 506.9192 | AlogP: 3.74 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.49 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.52 | CX Basic pKa: 8.50 | CX LogP: 4.58 | CX LogD: 3.65 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.43 | Np Likeness Score: 0.98 |
References
| 1. De Los Angeles JE, Nikulin VI, Shams G, Konkar AA, Mehta R, Feller DR, Miller DD.. (1996) Iodinated analogs of trimetoquinol as highly potent and selective beta 2-adrenoceptor ligands., 39 (19): [PMID:8809159] [10.1021/jm960208o] |
Source
Source(1):