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ID: ALA4777443
Max Phase: Preclinical
Molecular Formula: C28H35ClF2N2O4S
Molecular Weight: 569.11
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)N1CCCC1CN[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
Standard InChI: InChI=1S/C28H35ClF2N2O4S/c1-27(2,3)37-26(34)33-16-4-5-22(33)18-32-21-12-14-28(15-13-21,24-17-20(30)8-11-25(24)31)38(35,36)23-9-6-19(29)7-10-23/h6-11,17,21-22,32H,4-5,12-16,18H2,1-3H3/t21-,22?,28+
Standard InChI Key: TTWGDSSADVBNQY-LMGRWQENSA-N
Associated Targets(Human)
HEK-293T (167025 Activities)
U2OS (164939 Activities)
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Fibroblast (163371 Activities)
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ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
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AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
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BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
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BRPF1 Tchem Peregrin (2217 Activities)
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CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
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CSNK1D Tchem Casein kinase I delta (4546 Activities)
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FGFR3 Tclin Fibroblast growth factor receptor 3 (7811 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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TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)
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PSEN1 Tchem Presenilin 1 (302 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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HRH2 Tclin Histamine H2 receptor (5428 Activities)
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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)
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HTR1B Tclin Serotonin 1b (5-HT1b) receptor (2801 Activities)
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HTR1D Tclin Serotonin 1d (5-HT1d) receptor (2897 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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HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)
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HTR7 Tclin Serotonin 7 (5-HT7) receptor (5576 Activities)
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OPRK1 Tclin Kappa opioid receptor (16155 Activities)
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SIGMAR1 Tclin Sigma opioid receptor (6358 Activities)
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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)
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SLC6A3 Tclin Dopamine transporter (10535 Activities)
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TMEM97 Tchem Sigma intracellular receptor 2 (973 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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ADRA2C Tclin Alpha-2c adrenergic receptor (4876 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | 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 |
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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: 569.11 | Molecular Weight (Monoisotopic): 568.1974 | AlogP: 6.22 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.71 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.96 | CX LogP: 5.93 | CX LogD: 3.45 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.45 | Np Likeness Score: -0.98 |
References
| 1. (2021) EUbOPEN Chemogenomics Library wave 1, [10.6019/CHEMBL4689842] |
| 2. EUbOPEN. (2022) EUbOPEN Chemogenomics Library wave 2 - DSF, [10.6019/CHEMBL5060014] |
| 3. EUbOPEN. (2023) Affinity Phenotypic Cellular Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5209897] |
| 4. EUbOPEN. (2023) Selectivity Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5212743] |
Source
Source(2):