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ID: ALA5078249
Max Phase: Preclinical
Molecular Formula: C12H18N6O5
Molecular Weight: 308.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.O
Standard InChI: InChI=1S/C12H16N6O4.H2O/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18;/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16);1H2/t6-,7+,8-,12+;/m0./s1
Standard InChI Key: YMYJSOCTHBLSFF-QCILGFJPSA-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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ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)
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CX3CR1 Tchem C-X3-C chemokine receptor 1 (1686 Activities)
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FFAR4 Tchem G-protein coupled receptor 120 (2999 Activities)
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S1PR1 Tclin Sphingosine 1-phosphate receptor Edg-1 (5806 Activities)
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C5AR1 Tclin C5a anaphylatoxin chemotactic receptor (2677 Activities)
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GPR35 Tchem G-protein coupled receptor 35 (2643 Activities)
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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)
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GPR119 Tclin Glucose-dependent insulinotropic receptor (4762 Activities)
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FPR2 Tchem Lipoxin A4 receptor (3472 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)
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ADGRF1 Tbio Adhesion G-protein coupled receptor F1 (1591 Activities)
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APLNR Tchem Apelin receptor (3301 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: 308.30 | Molecular Weight (Monoisotopic): 308.1233 | AlogP: -1.84 | #Rotatable Bonds: 3 |
| Polar Surface Area: 148.41 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.39 | CX Basic pKa: 4.92 | CX LogP: -2.00 | CX LogD: -2.00 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.52 | Np Likeness Score: 0.43 |
References
| 1. (2022) Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (Incucyte), [10.6019/CHEMBL5058564] |
| 2. EUbOPEN. (2022) EUbOPEN Chemogenomics Library wave 2 - DSF, [10.6019/CHEMBL5060014] |
| 3. EUbOPEN. (2023) GPCR results for EUbOPEN Chemogenomics Library 3, [10.6019/CHEMBL5209801] |
Source
Source(1):