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ID: ALA4466483
Max Phase: Preclinical
Molecular Formula: C21H12F3N3OS
Molecular Weight: 411.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1cc(Oc2nccc3ccsc23)ccc1-c1cccc2nccn12
Standard InChI: InChI=1S/C21H12F3N3OS/c22-21(23,24)16-12-14(28-20-19-13(6-8-26-20)7-11-29-19)4-5-15(16)17-2-1-3-18-25-9-10-27(17)18/h1-12H
Standard InChI Key: BWXKKFQODXKNLQ-UHFFFAOYSA-N
Associated Targets(Human)
DRD1 Tclin Dopamine D1 receptor (9720 Activities)
DRD2 Tclin Dopamine D2 receptor (23596 Activities)
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DRD3 Tclin Dopamine D3 receptor (14368 Activities)
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DRD4 Tchem Dopamine D4 receptor (7907 Activities)
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DRD5 Tchem Dopamine D5 receptor (1597 Activities)
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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)
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HTR1B Tclin Serotonin 1b (5-HT1b) receptor (2801 Activities)
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HTR1D Tclin Serotonin 1d (5-HT1d) receptor (2897 Activities)
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HTR1E Tchem Serotonin 1e (5-HT1e) receptor (696 Activities)
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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)
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HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)
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HTR3A Tclin Serotonin 3a (5-HT3a) receptor (3366 Activities)
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HTR4 Tclin Serotonin 4 (5-HT4) receptor (2068 Activities)
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HTR5A Tchem Serotonin 5a (5-HT5a) receptor (1433 Activities)
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HTR6 Tchem Serotonin 6 (5-HT6) receptor (9749 Activities)
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HTR7 Tclin Serotonin 7 (5-HT7) receptor (5576 Activities)
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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)
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ADRA1B Tclin Alpha-1b adrenergic receptor (2912 Activities)
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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)
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ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)
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ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)
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OPRM1 Tclin Mu opioid receptor (19785 Activities)
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OPRK1 Tclin Kappa opioid receptor (16155 Activities)
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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)
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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)
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CHRM3 Tclin Muscarinic acetylcholine receptor M3 (7750 Activities)
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SIGMAR1 Tclin Sigma opioid receptor (6358 Activities)
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HRH1 Tclin Histamine H1 receptor (7573 Activities)
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HRH2 Tclin Histamine H2 receptor (5428 Activities)
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SLC6A3 Tclin Dopamine transporter (10535 Activities)
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SLC6A4 Tclin Serotonin transporter (12625 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 411.41 | Molecular Weight (Monoisotopic): 411.0653 | AlogP: 6.42 | #Rotatable Bonds: 3 |
| Polar Surface Area: 39.42 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.25 | CX LogP: 4.96 | CX LogD: 4.93 |
| Aromatic Rings: 5 | Heavy Atoms: 29 | QED Weighted: 0.34 | Np Likeness Score: -1.56 |
References
| 1. Martini ML, Liu J, Ray C, Yu X, Huang XP, Urs A, Urs N, McCorvy JD, Caron MG, Roth BL, Jin J.. (2019) Defining Structure-Functional Selectivity Relationships (SFSR) for a Class of Non-Catechol Dopamine D1 Receptor Agonists., 62 (7): [PMID:30875219] [10.1021/acs.jmedchem.9b00351] |
Source
Source(1):