| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3414777
Max Phase: Preclinical
Molecular Formula: C13H16N2O3
Molecular Weight: 248.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)CCCC(=O)Nc1cccc(C(N)=O)c1
Standard InChI: InChI=1S/C13H16N2O3/c1-9(16)4-2-7-12(17)15-11-6-3-5-10(8-11)13(14)18/h3,5-6,8H,2,4,7H2,1H3,(H2,14,18)(H,15,17)
Standard InChI Key: HLJHJJBBTANZJT-UHFFFAOYSA-N
Associated Targets(Human)
Poly [ADP-ribose] polymerase 10 418 Activities
Poly [ADP-ribose] polymerase-1 6206 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Poly [ADP-ribose] polymerase 14 380 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Poly [ADP-ribose] polymerase 15 178 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 248.28 | Molecular Weight (Monoisotopic): 248.1161 | AlogP: 1.48 | #Rotatable Bonds: 6 |
| Polar Surface Area: 89.26 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.69 | CX Basic pKa: | CX LogP: 0.66 | CX LogD: 0.66 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.80 | Np Likeness Score: -1.11 |
References
| 1. Ekblad T, Lindgren AE, Andersson CD, Caraballo R, Thorsell AG, Karlberg T, Spjut S, Linusson A, Schüler H, Elofsson M.. (2015) Towards small molecule inhibitors of mono-ADP-ribosyltransferases., 95 [PMID:25847771] [10.1016/j.ejmech.2015.03.067] |
Source
Source(1):