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ID: ALA3414766
Max Phase: Preclinical
Molecular Formula: C13H16N2O4
Molecular Weight: 264.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(CC(=O)Nc1cccc(C(N)=O)c1)C(=O)O
Standard InChI: InChI=1S/C13H16N2O4/c1-13(2,12(18)19)7-10(16)15-9-5-3-4-8(6-9)11(14)17/h3-6H,7H2,1-2H3,(H2,14,17)(H,15,16)(H,18,19)
Standard InChI Key: FFWRNUAXDISSJF-UHFFFAOYSA-N
Associated Targets(Human)
Poly [ADP-ribose] polymerase 10 418 Activities
Poly [ADP-ribose] polymerase 15 178 Activities
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Poly [ADP-ribose] polymerase-1 6206 Activities
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Poly [ADP-ribose] polymerase 14 380 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: 264.28 | Molecular Weight (Monoisotopic): 264.1110 | AlogP: 1.22 | #Rotatable Bonds: 5 |
| Polar Surface Area: 109.49 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.83 | CX Basic pKa: | CX LogP: 0.99 | CX LogD: -2.26 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.74 | Np Likeness Score: -0.94 |
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):