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ID: ALA3092532
Max Phase: Preclinical
Molecular Formula: C21H21N3O2
Molecular Weight: 347.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CCc2ccccc21
Standard InChI: InChI=1S/C21H21N3O2/c25-20(23-18-13-12-14-6-1-2-7-15(14)18)11-5-10-19-22-17-9-4-3-8-16(17)21(26)24-19/h1-4,6-9,18H,5,10-13H2,(H,23,25)(H,22,24,26)/t18-/m0/s1
Standard InChI Key: WBMCWVNIVPRCRG-SFHVURJKSA-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: 347.42 | Molecular Weight (Monoisotopic): 347.1634 | AlogP: 3.05 | #Rotatable Bonds: 5 |
| 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: 2.73 | CX LogD: 2.77 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.74 | Np Likeness Score: -1.06 |
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):