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ID: ALA3414758
Max Phase: Preclinical
Molecular Formula: C17H21N3O3
Molecular Weight: 315.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCNC(=O)CCC(=O)Nc1cccc(C(=O)NCC=C)c1
Standard InChI: InChI=1S/C17H21N3O3/c1-3-10-18-15(21)8-9-16(22)20-14-7-5-6-13(12-14)17(23)19-11-4-2/h3-7,12H,1-2,8-11H2,(H,18,21)(H,19,23)(H,20,22)
Standard InChI Key: DSLHSQYJILKPLD-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: 315.37 | Molecular Weight (Monoisotopic): 315.1583 | AlogP: 1.62 | #Rotatable Bonds: 9 |
| Polar Surface Area: 87.30 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.74 | CX Basic pKa: | CX LogP: 0.99 | CX LogD: 0.99 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.61 | Np Likeness Score: -1.44 |
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):