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ID: ALA4787282
Max Phase: Preclinical
Molecular Formula: C20H12ClNO3
Molecular Weight: 349.77
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(-c2coc3ncc(-c4ccccc4)cc23)cc1Cl
Standard InChI: InChI=1S/C20H12ClNO3/c21-18-9-13(6-7-15(18)20(23)24)17-11-25-19-16(17)8-14(10-22-19)12-4-2-1-3-5-12/h1-11H,(H,23,24)
Standard InChI Key: KHPDNSBTNDXSBL-UHFFFAOYSA-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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CAMKK2 Tchem CaM-kinase kinase beta (1281 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: 349.77 | Molecular Weight (Monoisotopic): 349.0506 | AlogP: 5.51 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.33 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.99 | CX Basic pKa: | CX LogP: 4.84 | CX LogD: 1.36 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.53 | Np Likeness Score: -0.54 |
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) Affinity Biochemical Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5210307] |
Source
Source(2):