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ID: ALA2426097
Max Phase: Preclinical
Molecular Formula: C28H21Cl2N3O4
Molecular Weight: 534.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
Standard InChI: InChI=1S/C28H21Cl2N3O4/c29-18-9-5-16(6-10-18)23-15-22(32-33(23)24(34)13-14-25(35)36)27-26(17-7-11-19(30)12-8-17)20-3-1-2-4-21(20)31-28(27)37/h1-12,23H,13-15H2,(H,31,37)(H,35,36)
Standard InChI Key: PXQFOMCFQUXMBP-UHFFFAOYSA-N
Associated Targets(Human)
Plasma (7708 Activities)
OPRK1 Tclin Kappa opioid receptor (16155 Activities)
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HRH2 Tclin Histamine H2 receptor (5428 Activities)
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HTR6 Tchem Serotonin 6 (5-HT6) receptor (9749 Activities)
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Liver microsomes (16955 Activities)
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P2RX2 Tchem P2X purinoceptor 2 (190 Activities)
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CHRNA9 Tchem Neuronal acetylcholine receptor; alpha9/alpha10 (227 Activities)
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CHRNA7 Tchem Neuronal acetylcholine receptor protein alpha-7 subunit (3524 Activities)
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CHRNB4 Tclin Neuronal acetylcholine receptor; alpha3/beta4 (2283 Activities)
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CHRNB2 Tclin Neuronal acetylcholine receptor; alpha4/beta2 (3972 Activities)
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GLRA1 Tclin Glycine receptor subunit alpha-1 (392 Activities)
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GABRR1 Tchem GABA receptor rho-1 subunit (233 Activities)
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HTR3A Tclin Serotonin 3a (5-HT3a) receptor (3366 Activities)
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GRIK5 Tclin Ionotropic glutamate receptor kainate 2/5 (2 Activities)
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GRIK2 Tclin Glutamate receptor ionotropic kainate 2 (368 Activities)
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GRIK1 Tclin Glutamate receptor ionotropic kainate 1 (340 Activities)
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GRIA4 Tclin Glutamate receptor ionotropic, AMPA 4 (256 Activities)
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GRIA3 Tclin Glutamate receptor ionotropic, AMPA 3 (127 Activities)
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GRIA2 Tclin Glutamate receptor ionotropic, AMPA 2 (847 Activities)
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GRIA1 Tclin Glutamate receptor ionotropic, AMPA 1 (277 Activities)
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GRIN1 Tclin Ionotropic glutamate receptor NMDA 1/2D (23 Activities)
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GRIN1 Tclin Ionotropic glutamate receptor NMDA 1/2C (19 Activities)
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GRIN1 Tclin Glutamate NMDA receptor; GRIN1/GRIN2B (726 Activities)
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GRIN1 Tclin Glutamate NMDA receptor; GRIN1/GRIN2A (719 Activities)
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Associated Targets(non-human)
Plasma (6361 Activities)
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Plasma (10718 Activities)
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MDCK (10148 Activities)
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P2rx2 P2X purinoceptor 2 (106 Activities)
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Chrna1 Nicotinic acetylcholine receptor alpha1/beta1/gamma/delta (4 Activities)
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Grin2d Glutamate [NMDA] receptor subunit epsilon 4 (130 Activities)
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Grin2c Glutamate [NMDA] receptor subunit epsilon 3 (367 Activities)
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Grin2b Glutamate [NMDA] receptor subunit epsilon 2 (915 Activities)
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Grin2a Glutamate [NMDA] receptor subunit epsilon 1 (165 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: 534.40 | Molecular Weight (Monoisotopic): 533.0909 | AlogP: 6.04 | #Rotatable Bonds: 6 |
| Polar Surface Area: 102.83 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.82 | CX Basic pKa: | CX LogP: 5.35 | CX LogD: 2.10 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.31 | Np Likeness Score: -0.71 |
References
| 1. Acker TM, Khatri A, Vance KM, Slabber C, Bacsa J, Snyder JP, Traynelis SF, Liotta DC.. (2013) Structure-activity relationships and pharmacophore model of a noncompetitive pyrazoline containing class of GluN2C/GluN2D selective antagonists., 56 (16): [PMID:23909910] [10.1021/jm400652r] |
Source
Source(1):