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ID: ALA3092550
Max Phase: Preclinical
Molecular Formula: C18H16N4O4
Molecular Weight: 352.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCc1nc2ccccc2c(=O)[nH]1)NCc1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C18H16N4O4/c23-17(19-11-12-5-7-13(8-6-12)22(25)26)10-9-16-20-15-4-2-1-3-14(15)18(24)21-16/h1-8H,9-11H2,(H,19,23)(H,20,21,24)
Standard InChI Key: DWDKPWGFDIMBAY-UHFFFAOYSA-N
Associated Targets(Human)
Poly [ADP-ribose] polymerase 8 85 Activities
Poly [ADP-ribose] polymerase 2 1185 Activities
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Poly [ADP-ribose] polymerase-1 6206 Activities
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Poly [ADP-ribose] polymerase 3 206 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 352.35 | Molecular Weight (Monoisotopic): 352.1172 | AlogP: 2.08 | #Rotatable Bonds: 6 |
| Polar Surface Area: 117.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.92 | CX Basic pKa: 5.40 | CX LogP: 1.68 | CX LogD: 1.69 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.52 | Np Likeness Score: -1.66 |
References
| 1. Lindgren AE, Karlberg T, Ekblad T, Spjut S, Thorsell AG, Andersson CD, Nhan TT, Hellsten V, Weigelt J, Linusson A, Schüler H, Elofsson M.. (2013) Chemical probes to study ADP-ribosylation: synthesis and biochemical evaluation of inhibitors of the human ADP-ribosyltransferase ARTD3/PARP3., 56 (23): [PMID:24188023] [10.1021/jm401394u] |
Source
Source(1):