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BI00857480
ID: ALA5307671
Chembl Id: CHEMBL5307671
Max Phase: Preclinical
Molecular Formula: C27H27F3N6O4S
Molecular Weight: 474.59
Associated Items:
Names and Identifiers
Canonical SMILES: CCNc1ccc(-c2nn(-c3ccccc3C)c3c2C(C)Cc2nc(NC(=O)OC)sc2-3)cn1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C25H26N6O2S.C2HF3O2/c1-5-26-19-11-10-16(13-27-19)21-20-15(3)12-17-23(34-24(28-17)29-25(32)33-4)22(20)31(30-21)18-9-7-6-8-14(18)2;3-2(4,5)1(6)7/h6-11,13,15H,5,12H2,1-4H3,(H,26,27)(H,28,29,32);(H,6,7)
Standard InChI Key: QKXOYBRVVFVERG-UHFFFAOYSA-N
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: 474.59 | Molecular Weight (Monoisotopic): 474.1838 | AlogP: 5.64 | #Rotatable Bonds: 5 |
| Polar Surface Area: 93.96 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.12 | CX Basic pKa: 5.62 | CX LogP: 5.30 | CX LogD: 5.29 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.39 | Np Likeness Score: -1.39 |
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):