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ID: ALA19844
Max Phase: Preclinical
Molecular Formula: C17H19NO4
Molecular Weight: 301.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCc2cc(O)c(O)cc2C1Cc1ccc(O)c(O)c1
Standard InChI: InChI=1S/C17H19NO4/c1-18-5-4-11-8-16(21)17(22)9-12(11)13(18)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,19-22H,4-6H2,1H3
Standard InChI Key: VHRSWCTVFBWHKE-UHFFFAOYSA-N
Associated Targets(Human)
DRD2 Tclin Dopamine D2 receptor (23596 Activities)
DRD4 Tchem Dopamine D4 receptor (7907 Activities)
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DRD2 Tclin Dopamine receptors; D2 & D4 (375 Activities)
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POLK Tbio DNA polymerase kappa (8653 Activities)
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Associated Targets(non-human)
ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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Influenza A virus (11224 Activities)
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MDCK (10148 Activities)
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PA Polymerase acidic protein (806 Activities)
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Molecule Features
| Natural Product: Yes | 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: 301.34 | Molecular Weight (Monoisotopic): 301.1314 | AlogP: 2.28 | #Rotatable Bonds: 2 |
| Polar Surface Area: 84.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.15 | CX Basic pKa: 7.81 | CX LogP: 2.55 | CX LogD: 2.23 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.64 | Np Likeness Score: 1.23 |
References
| 1. Hegde VR, Dai P, Ladislaw C, Patel MG, Puar MS, Pachter JA. (1997) D4 dopamine receptor-selective compounds from the Chinese plant Phoebe chekiangensis, 7 (9): [10.1016/S0960-894X(97)00194-7] |
| 2. PubChem BioAssay data set, |
| 3. Liu Z, Gu S, Zhu X, Liu M, Cao Z, Qiu P, Li S, Liu S, Song G.. (2022) Discovery and optimization of new 6, 7-dihydroxy-1, 2, 3, 4-tetrahydroisoquinoline derivatives as potent influenza virus PAN inhibitors., 227 [PMID:34700269] [10.1016/j.ejmech.2021.113929] |
Source
Source(2):