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BIBG1774BS
ID: ALA5308218
Chembl Id: CHEMBL5308218
Max Phase: Preclinical
Molecular Formula: C26H26ClN5O2
Molecular Weight: 475.98
Associated Items:
Names and Identifiers
Canonical SMILES: CC(=O)N(CCN(C)C)c1ccc(N/C(=C2\C(=O)Nc3cc(Cl)ccc32)c2ccccc2)cn1
Standard InChI: InChI=1S/C26H26ClN5O2/c1-17(33)32(14-13-31(2)3)23-12-10-20(16-28-23)29-25(18-7-5-4-6-8-18)24-21-11-9-19(27)15-22(21)30-26(24)34/h4-12,15-16,29H,13-14H2,1-3H3,(H,30,34)/b25-24-
Standard InChI Key: PZJCRENBSVFLFF-IZHYLOQSSA-N
Alternative Forms
Associated Targets(Human)
HEK-293T (167025 Activities)
Fibroblast (163371 Activities)
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U2OS (164939 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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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 |
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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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Calculated Properties
| Molecular Weight: 475.98 | Molecular Weight (Monoisotopic): 475.1775 | AlogP: 4.58 | #Rotatable Bonds: 7 |
| Polar Surface Area: 77.57 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.88 | CX Basic pKa: 8.15 | CX LogP: 3.05 | CX LogD: 2.23 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.49 | Np Likeness Score: -1.25 |
References
| 1. EUbOPEN. (2023) EUbOPEN Chemogenomics Library - Multiplex, [10.6019/CHEMBL5303300] |
| 2. EUbOPEN. (2023) EUbOPEN Chemogenomics Library - IncuCyte, [10.6019/CHEMBL5303304] |
| 3. EUbOPEN. (2023) Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library, [10.6019/CHEMBL5308504] |
Source
Source(1):