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BI00870684
ID: ALA5308039
Chembl Id: CHEMBL5308039
Max Phase: Preclinical
Molecular Formula: C27H31BrN6O
Molecular Weight: 535.49
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1cc(C2CCCNC2)ccc1Nc1ncc(Br)c(NCc2cccc3c2C(C)(C)C(=O)N3)n1
Standard InChI: InChI=1S/C27H31BrN6O/c1-16-12-17(18-7-5-11-29-13-18)9-10-21(16)33-26-31-15-20(28)24(34-26)30-14-19-6-4-8-22-23(19)27(2,3)25(35)32-22/h4,6,8-10,12,15,18,29H,5,7,11,13-14H2,1-3H3,(H,32,35)(H2,30,31,33,34)
Standard InChI Key: VZWVWLBOVMMZMS-UHFFFAOYSA-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: 535.49 | Molecular Weight (Monoisotopic): 534.1743 | AlogP: 5.60 | #Rotatable Bonds: 6 |
| Polar Surface Area: 90.97 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.99 | CX Basic pKa: 10.13 | CX LogP: 5.62 | CX LogD: 3.01 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.33 | Np Likeness Score: -0.64 |
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):