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ID: ALA4870563
Max Phase: Preclinical
Molecular Formula: C22H20F2N4O
Molecular Weight: 394.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1nc(C2CCOCC2)c2c3cc(-c4cncc(C(F)F)c4)ccc3ncc21
Standard InChI: InChI=1S/C22H20F2N4O/c1-28-19-12-26-18-3-2-14(15-8-16(22(23)24)11-25-10-15)9-17(18)20(19)21(27-28)13-4-6-29-7-5-13/h2-3,8-13,22H,4-7H2,1H3
Standard InChI Key: YSOQBYOYIBXQGO-UHFFFAOYSA-N
Associated Targets(Human)
DNA-dependent protein kinase 1929 Activities
ATR/ATRIP 56 Activities
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Serine-protein kinase ATM 4198 Activities
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Serine/threonine-protein kinase mTOR 13850 Activities
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PI3-kinase p110-beta subunit 4044 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | 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: 394.43 | Molecular Weight (Monoisotopic): 394.1605 | AlogP: 5.02 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.03 | CX LogP: 2.95 | CX LogD: 2.95 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: -1.11 |
References
| 1. Berger M, Wortmann L, Buchgraber P, Lücking U, Zitzmann-Kolbe S, Wengner AM, Bader B, Bömer U, Briem H, Eis K, Rehwinkel H, Bartels F, Moosmayer D, Eberspächer U, Lienau P, Hammer S, Schatz CA, Wang Q, Wang Q, Mumberg D, Nising CF, Siemeister G.. (2021) BAY-8400: A Novel Potent and Selective DNA-PK Inhibitor which Shows Synergistic Efficacy in Combination with Targeted Alpha Therapies., 64 (17.0): [PMID:34428039] [10.1021/acs.jmedchem.1c00762] |
Source
Source(1):