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ID: ALA5094181
Max Phase: Preclinical
Molecular Formula: C25H22N6O
Molecular Weight: 422.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCCCn1ccnc1)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1
Standard InChI: InChI=1S/C25H22N6O/c32-25(27-12-7-14-30-15-13-26-18-30)22-17-24-28-21(19-8-3-1-4-9-19)16-23(31(24)29-22)20-10-5-2-6-11-20/h1-6,8-11,13,15-18H,7,12,14H2,(H,27,32)
Standard InChI Key: RIGHCDSORZCRDE-UHFFFAOYSA-N
Associated Targets(Human)
HTR1B Tclin Serotonin 1b (5-HT1b) receptor (2801 Activities)
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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ADORA1 Tclin Adenosine A1 receptor (17603 Activities)
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ADORA2A Tclin Adenosine A2a receptor (16305 Activities)
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ADORA3 Tchem Adenosine A3 receptor (15931 Activities)
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CCKAR Tclin Cholecystokinin A receptor (4460 Activities)
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OPRK1 Tclin Kappa opioid receptor (16155 Activities)
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CHRM4 Tclin Muscarinic acetylcholine receptor M4 (6041 Activities)
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MTNR1A Tclin Melatonin receptor 1A (2519 Activities)
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TACR2 Tchem Neurokinin 2 receptor (3341 Activities)
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PDE4D Tclin Phosphodiesterase 4D (3546 Activities)
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SMOX Tchem Spermine oxidase (58 Activities)
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PAOX Tchem Polyamine oxidase (84 Activities)
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KDM1A Tchem Lysine-specific histone demethylase 1 (3916 Activities)
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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)
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HTR1E Tchem Serotonin 1e (5-HT1e) receptor (696 Activities)
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HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)
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HTR3A Tclin Serotonin 3a (5-HT3a) receptor (3366 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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ADRA1D Tclin Alpha-1d adrenergic receptor (4171 Activities)
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ADRA2C Tclin Alpha-2c adrenergic receptor (4876 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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DRD1 Tclin Dopamine D1 receptor (9720 Activities)
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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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SLC6A3 Tclin Dopamine transporter (10535 Activities)
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OPRD1 Tclin Delta opioid receptor (15096 Activities)
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HRH1 Tclin Histamine H1 receptor (7573 Activities)
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HRH3 Tclin Histamine H3 receptor (10389 Activities)
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HRH4 Tchem Histamine H4 receptor (3997 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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CHRM5 Tclin Muscarinic acetylcholine receptor M5 (4677 Activities)
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OPRM1 Tclin Mu opioid receptor (19785 Activities)
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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)
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SLC6A4 Tclin Serotonin transporter (12625 Activities)
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SIGMAR1 Tclin Sigma opioid receptor (6358 Activities)
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HTR1D Tclin Serotonin 1d (5-HT1d) receptor (2897 Activities)
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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)
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ADRA2B Tclin Alpha-2b adrenergic receptor (4412 Activities)
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TMEM97 Tchem Sigma intracellular receptor 2 (973 Activities)
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Associated Targets(non-human)
Gabrp GABA-A receptor; anion channel (5731 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: Yes | 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 |
|---|
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: 422.49 | Molecular Weight (Monoisotopic): 422.1855 | AlogP: 4.08 | #Rotatable Bonds: 7 |
| Polar Surface Area: 77.11 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.88 | CX Basic pKa: 6.79 | CX LogP: 3.68 | CX LogD: 3.61 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.40 | Np Likeness Score: -1.76 |
References
| 1. SGC Frankfurt. (2022) Data for DCP probe JNJ-9350, [10.6019/CHEMBL5058647] |
Source
Source(1):