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ID: ALA4548795
Max Phase: Preclinical
Molecular Formula: C27H31FN4O2
Molecular Weight: 462.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(N)=O
Standard InChI: InChI=1S/C27H31FN4O2/c1-17(2)31-9-11-32(12-10-31)21-7-5-19(6-8-21)22-15-30-16-23(18(22)3)20-13-24(28)26(27(29)33)25(14-20)34-4/h5-8,13-17H,9-12H2,1-4H3,(H2,29,33)
Standard InChI Key: RIWTUJFFSTVYPW-UHFFFAOYSA-N
Associated Targets(Human)
ACVR1 Tchem Activin receptor type-1 (1516 Activities)
TGFBR1 Tchem TGF-beta receptor type I (3786 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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ACVRL1 Tchem Serine/threonine-protein kinase receptor R3 (538 Activities)
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BMPR1A Tchem Bone morphogenetic protein receptor type-1A (678 Activities)
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BMPR1B Tchem Bone morphogenetic protein receptor type-1B (563 Activities)
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ARAF Tchem Serine/threonine-protein kinase A-Raf (405 Activities)
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MAP4K4 Tchem Mitogen-activated protein kinase kinase kinase kinase 4 (2886 Activities)
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MINK1 Tchem Misshapen-like kinase 1 (2339 Activities)
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TNK1 Tchem Non-receptor tyrosine-protein kinase TNK1 (1335 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2B6 Tchem Cytochrome P450 2B6 (1338 Activities)
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CYP2C8 Tchem Cytochrome P450 2C8 (1492 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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ACVR1B Tchem Activin receptor type-1B (1131 Activities)
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HEK-293T (167025 Activities)
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Fibroblast (163371 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: Yes | 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: 462.57 | Molecular Weight (Monoisotopic): 462.2431 | AlogP: 4.50 | #Rotatable Bonds: 6 |
| Polar Surface Area: 71.69 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.97 | CX Basic pKa: 8.42 | CX LogP: 4.13 | CX LogD: 3.06 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.58 | Np Likeness Score: -0.95 |
References
| 1. Ensan D, Smil D, Zepeda-Velázquez CA, Panagopoulos D, Wong JF, Williams EP, Adamson R, Bullock AN, Kiyota T, Aman A, Roberts OG, Edwards AM, O'Meara JA, Isaac MB, Al-Awar R.. (2020) Targeting ALK2: An Open Science Approach to Developing Therapeutics for the Treatment of Diffuse Intrinsic Pontine Glioma., 63 (9): [PMID:32369358] [10.1021/acs.jmedchem.0c00395] |
| 2. (2022) Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (NanoBRET), [10.6019/CHEMBL5058541] |
| 3. EUbOPEN. (2023) EUbOPEN Chemogenomics Library - IncuCyte, [10.6019/CHEMBL5303304] |
| 4. EUbOPEN. (2023) Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library, [10.6019/CHEMBL5308504] |
Source
Source(2):