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ID: ALA5181829
Max Phase: Preclinical
Molecular Formula: C25H29FN6O3
Molecular Weight: 480.54
Associated Items:
Representations
Canonical SMILES: COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)NCCN(C)C)c(F)c4)cc3c21
Standard InChI: InChI=1S/C25H29FN6O3/c1-30(2)10-9-27-24(33)29-21-8-6-17(14-19(21)26)16-5-7-20-18(13-16)23-22(15-28-20)31(3)25(34)32(23)11-12-35-4/h5-8,13-15H,9-12H2,1-4H3,(H2,27,29,33)
Standard InChI Key: LDAMATOMTKLLAD-UHFFFAOYSA-N
Associated Targets(Human)
ATM Tchem Serine-protein kinase ATM (4198 Activities)
ATR Tchem Serine-protein kinase ATR (986 Activities)
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MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)
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PRKDC Tchem DNA-dependent protein kinase (1929 Activities)
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LRRK2 Tchem Leucine-rich repeat serine/threonine-protein kinase 2 (6390 Activities)
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PIK3CA Tclin PI3-kinase p110-alpha subunit (12269 Activities)
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PIK3CB Tchem PI3-kinase p110-beta subunit (4044 Activities)
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PIK3CD Tclin PI3-kinase p110-delta subunit (6699 Activities)
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PIK3CG Tclin PI3-kinase p110-gamma subunit (5411 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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Properties
| Molecular Weight: 480.54 | Molecular Weight (Monoisotopic): 480.2285 | AlogP: 3.02 | #Rotatable Bonds: 8 |
| Polar Surface Area: 93.42 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.52 | CX Basic pKa: 8.51 | CX LogP: 2.28 | CX LogD: 1.14 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.40 | Np Likeness Score: -1.80 |
References
| 1. Dimitrov T, Anli C, Moschopoulou AA, Kronenberger T, Kudolo M, Geibel C, Schwalm MP, Knapp S, Zender L, Forster M, Laufer S.. (2022) Development of novel urea-based ATM kinase inhibitors with subnanomolar cellular potency and high kinome selectivity., 235 [PMID:35325634] [10.1016/j.ejmech.2022.114234] |
Source
Source(1):