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ID: ALA4741904
Max Phase: Preclinical
Molecular Formula: C21H16ClFN4O2
Molecular Weight: 410.84
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ncc(-c2cc(Cl)ccc2F)cc1-n1c(=O)n(CC(N)=O)c2ccccc21
Standard InChI: InChI=1S/C21H16ClFN4O2/c1-12-19(8-13(10-25-12)15-9-14(22)6-7-16(15)23)27-18-5-3-2-4-17(18)26(21(27)29)11-20(24)28/h2-10H,11H2,1H3,(H2,24,28)
Standard InChI Key: XNDYHEXTXJNCNG-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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ACVR1B Tchem Activin receptor type-1B (1131 Activities)
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TGFBR1 Tchem TGF-beta receptor type I (3786 Activities)
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EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
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HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)
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MYO3B Tchem Myosin-IIIB (314 Activities)
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PIK3CA Tclin PI3-kinase p110-alpha subunit (12269 Activities)
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TAOK3 Tchem Serine/threonine-protein kinase TAO3 (1005 Activities)
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TNNI3K Tchem Serine/threonine-protein kinase TNNI3K (615 Activities)
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DDR1 Tchem Epithelial discoidin domain-containing receptor 1 (1050 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 410.84 | Molecular Weight (Monoisotopic): 410.0946 | AlogP: 3.44 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.91 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.39 | CX LogP: 2.87 | CX LogD: 2.87 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.56 | Np Likeness Score: -1.54 |
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 On-target Cellular Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5210121] |
| 5. EUbOPEN. (2023) Selectivity Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5212743] |
Source
Source(2):