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ID: ALA14374
Max Phase: Preclinical
Molecular Formula: C22H19F3N4O3
Molecular Weight: 444.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2
Standard InChI: InChI=1S/C22H19F3N4O3/c1-13-18(4-3-8-26-13)32-20-6-5-15(12-27-20)28-21(30)29-9-7-14-10-19(31-2)16(11-17(14)29)22(23,24)25/h3-6,8,10-12H,7,9H2,1-2H3,(H,28,30)
Standard InChI Key: WBGZTUVFDUVQKY-UHFFFAOYSA-N
Associated Targets(Human)
HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)
HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)
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HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)
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HTR2A Tclin Serotonin 2 receptors; 5-HT2a & 5-HT2c (792 Activities)
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HTR2B Tclin Serotonin receptor (2b and 2c) (118 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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Associated Targets(non-human)
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: 444.41 | Molecular Weight (Monoisotopic): 444.1409 | AlogP: 5.20 | #Rotatable Bonds: 4 |
| Polar Surface Area: 76.58 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.77 | CX Basic pKa: 5.44 | CX LogP: 3.53 | CX LogD: 3.53 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.60 | Np Likeness Score: -1.64 |
References
| 1. Bromidge SM, Dabbs S, Davies DT, Davies S, Duckworth DM, Forbes IT, Gaster LM, Ham P, Jones GE, King FD, Mulholland KR, Saunders DV, Wyman PA, Blaney FE, Clarke SE, Blackburn TP, Holland V, Kennett GA, Lightowler S, Middlemiss DN, Trail B, Riley GJ, Wood MD.. (2000) Biarylcarbamoylindolines are novel and selective 5-HT(2C) receptor inverse agonists: identification of 5-methyl-1-[[2-[(2-methyl-3-pyridyl)oxy]- 5-pyridyl]carbamoyl]-6-trifluoromethylindoline (SB-243213) as a potential antidepressant/anxiolytic agent., 43 (6): [PMID:10737744] [10.1021/jm990388c] |
| 2. Bromidge SM, Dabbs S, Davies S, Duckworth DM, Forbes IT, Jones GE, Jones J, King FD, Saunders DV, Blackburn TP, Holland V, Kennett GA, Lightowler S, Middlemiss DN, Riley GJ, Trail B, Wood MD.. (2000) 1-[2-[(Heteroaryloxy)heteroaryl]carbamoyl]indolines: novel and selective 5-HT2C receptor inverse agonists with potential as antidepressant/anxiolytic agents., 10 (16): [PMID:10969986] [10.1016/s0960-894x(00)00364-4] |
Source
Source(1):