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ID: ALA5303508
Max Phase: Preclinical
Molecular Formula: C23H32Cl2N8O2
Molecular Weight: 488.02
Associated Items:
Representations
Canonical SMILES: CCn1c(CNC(=O)c2nc(Cl)cnc2N)[n+](CC)c2ccc(C(=O)N(C)CCN(C)C)cc21.[Cl-]
Standard InChI: InChI=1S/C23H31ClN8O2.ClH/c1-6-31-16-9-8-15(23(34)30(5)11-10-29(3)4)12-17(16)32(7-2)19(31)14-27-22(33)20-21(25)26-13-18(24)28-20;/h8-9,12-13H,6-7,10-11,14H2,1-5H3,(H2-,25,26,27,33);1H
Standard InChI Key: PJKRNPPUSQSCHN-UHFFFAOYSA-N
Associated Targets(Human)
HEK-293T (167025 Activities)
U2OS (164939 Activities)
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Fibroblast (163371 Activities)
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SCNN1A Tclin Amiloride-sensitive sodium channel, ENaC (10 Activities)
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CHRM3 Tclin Muscarinic acetylcholine receptor M3 (7750 Activities)
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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)
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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)
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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)
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ACE Tclin Angiotensin-converting enzyme (1423 Activities)
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SLC6A3 Tclin Dopamine transporter (10535 Activities)
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CCKAR Tclin Cholecystokinin A receptor (4460 Activities)
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PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)
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ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)
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OPRD1 Tclin Delta opioid receptor (15096 Activities)
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LCK Tclin Tyrosine-protein kinase LCK (9212 Activities)
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OPRM1 Tclin Mu opioid receptor (19785 Activities)
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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)
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ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)
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SLC6A4 Tclin Serotonin transporter (12625 Activities)
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CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)
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PDE4D Tclin Phosphodiesterase 4D (3546 Activities)
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EDNRA Tclin Endothelin receptor ET-A (5008 Activities)
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PDE3A Tclin Phosphodiesterase 3A (3309 Activities)
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HTR3A Tclin Serotonin 3a (5-HT3a) receptor (3366 Activities)
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DRD2 Tclin Dopamine D2 receptor (23596 Activities)
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HRH1 Tclin Histamine H1 receptor (7573 Activities)
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CHRNB2 Tclin Neuronal acetylcholine receptor; alpha4/beta2 (3972 Activities)
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DRD1 Tclin Dopamine D1 receptor (9720 Activities)
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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)
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AR Tclin Androgen Receptor (11781 Activities)
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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)
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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)
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AVPR1A Tclin Vasopressin V1a receptor (5412 Activities)
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ADORA2A Tclin Adenosine A2a receptor (16305 Activities)
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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)
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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)
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HRH2 Tclin Histamine H2 receptor (5428 Activities)
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CNR2 Tchem Cannabinoid CB2 receptor (16942 Activities)
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CSNK1D Tchem Casein kinase I delta (4546 Activities)
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CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
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GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
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ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
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FGFR3 Tclin Fibroblast growth factor receptor 3 (7811 Activities)
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BRPF1 Tchem Peregrin (2217 Activities)
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TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)
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BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
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Associated Targets(non-human)
Scnn1a Amiloride-sensitive sodium channel, ENaC (1 Activities)
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Scn11a Voltage-gated sodium channel (36 Activities)
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Cacna1c Voltage-gated L-type calcium channel alpha-1C subunit (1321 Activities)
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Maoa Monoamine oxidase A (2058 Activities)
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Kcnq1 Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) (7 Activities)
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Oprk1 Kappa opioid receptor (774 Activities)
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Grin1 Glutamate NMDA receptor (6467 Activities)
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Htr1b Serotonin 1b (5-HT1b) receptor (2343 Activities)
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Gabrp GABA-A receptor; anion channel (5731 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 488.02 | Molecular Weight (Monoisotopic): 487.2331 | AlogP: 1.56 | #Rotatable Bonds: 9 |
| Polar Surface Area: 113.26 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.33 | CX Basic pKa: 8.46 | CX LogP: -2.81 | CX LogD: -3.91 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.44 | Np Likeness Score: -1.39 |
References
| 1. EUbOPEN. (2023) EUbOPEN Chemogenomics Library - IncuCyte, [10.6019/CHEMBL5303304] |
| 2. SGC Frankfurt. (2023) Data for DCP probe BI-8668, [10.6019/CHEMBL5303762] |
| 3. EUbOPEN. (2023) Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library, [10.6019/CHEMBL5308504] |
Source
Source(2):