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ID: ALA3092530
Max Phase: Preclinical
Molecular Formula: C20H21N3O2
Molecular Weight: 335.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](NC(=O)CCCc1nc2ccccc2c(=O)[nH]1)c1ccccc1
Standard InChI: InChI=1S/C20H21N3O2/c1-14(15-8-3-2-4-9-15)21-19(24)13-7-12-18-22-17-11-6-5-10-16(17)20(25)23-18/h2-6,8-11,14H,7,12-13H2,1H3,(H,21,24)(H,22,23,25)/t14-/m0/s1
Standard InChI Key: HQASAHKRHLAEBI-AWEZNQCLSA-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: 335.41 | Molecular Weight (Monoisotopic): 335.1634 | AlogP: 3.12 | #Rotatable Bonds: 6 |
| Polar Surface Area: 74.85 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.95 | CX Basic pKa: 5.87 | CX LogP: 2.60 | CX LogD: 2.64 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.73 | Np Likeness Score: -1.29 |
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):