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ID: ALA5303444
Max Phase: Preclinical
Molecular Formula: C25H30ClN5O4
Molecular Weight: 500.00
Associated Items:
Representations
Canonical SMILES: C[C@@H]1C[C@H](C)CN(c2ncc(Cl)c(Nc3ccc4c(c3)cc(OC(C)(C)C(=O)O)c(=O)n4C)n2)C1
Standard InChI: InChI=1S/C25H30ClN5O4/c1-14-8-15(2)13-31(12-14)24-27-11-18(26)21(29-24)28-17-6-7-19-16(9-17)10-20(22(32)30(19)5)35-25(3,4)23(33)34/h6-7,9-11,14-15H,8,12-13H2,1-5H3,(H,33,34)(H,27,28,29)/t14-,15+
Standard InChI Key: KWMGIHUWUIICDA-GASCZTMLSA-N
Associated Targets(Human)
HEK-293T (167025 Activities)
U2OS (164939 Activities)
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Fibroblast (163371 Activities)
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BCL6 Tchem B-cell lymphoma 6 protein (838 Activities)
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BCL6B Tbio B-cell CLL/lymphoma 6 member B protein (3 Activities)
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ZBTB32 Tbio Zinc finger and BTB domain-containing protein 32 (3 Activities)
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ZBTB16 Tbio Zinc finger and BTB domain-containing protein 16 (20 Activities)
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ZBTB17 Tbio Zinc finger and BTB domain-containing protein 17 (9 Activities)
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HTR1B Tclin Serotonin 1b (5-HT1b) receptor (2801 Activities)
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CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)
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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)
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PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)
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OPRK1 Tclin Kappa opioid receptor (16155 Activities)
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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 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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ADORA2A Tclin Adenosine A2a receptor (16305 Activities)
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ACE Tclin Angiotensin-converting enzyme (1423 Activities)
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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)
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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)
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AR Tclin Androgen Receptor (11781 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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CNR2 Tchem Cannabinoid CB2 receptor (16942 Activities)
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CCKAR Tclin Cholecystokinin A receptor (4460 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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SLC6A3 Tclin Dopamine transporter (10535 Activities)
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OPRD1 Tclin Delta opioid receptor (15096 Activities)
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EDNRA Tclin Endothelin receptor ET-A (5008 Activities)
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NR3C1 Tclin Glucocorticoid receptor (14987 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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KCNH2 Tclin HERG (29587 Activities)
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LCK Tclin Tyrosine-protein kinase LCK (9212 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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OPRM1 Tclin Mu opioid receptor (19785 Activities)
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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)
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CHRNB2 Tclin Neuronal acetylcholine receptor; alpha4/beta2 (3972 Activities)
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PDE3A Tclin Phosphodiesterase 3A (3309 Activities)
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PDE4D Tclin Phosphodiesterase 4D (3546 Activities)
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SLC6A4 Tclin Serotonin transporter (12625 Activities)
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AVPR1A Tclin Vasopressin V1a receptor (5412 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)
Gabrp GABA-A receptor; anion channel (5731 Activities)
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Cacna1c Voltage-gated L-type calcium channel alpha-1C subunit (1321 Activities)
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Kcnq1 Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) (7 Activities)
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Maoa Monoamine oxidase A (2058 Activities)
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Scn11a Voltage-gated sodium channel (36 Activities)
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Grin1 Glutamate NMDA receptor (6467 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 |
|---|
Properties
| Molecular Weight: 500.00 | Molecular Weight (Monoisotopic): 499.1986 | AlogP: 4.45 | #Rotatable Bonds: 6 |
| Polar Surface Area: 109.58 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.40 | CX Basic pKa: 4.38 | CX LogP: 3.39 | CX LogD: 1.64 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.51 | Np Likeness Score: -0.98 |
References
| 1. EUbOPEN. (2023) EUbOPEN Chemogenomics Library - IncuCyte, [10.6019/CHEMBL5303304] |
| 2. SGC Frankfurt. (2023) Data for DCP probe BI-3802, [10.6019/CHEMBL5303763] |
| 3. EUbOPEN. (2023) Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library, [10.6019/CHEMBL5308504] |
Source
Source(2):