| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA393713
Max Phase: Preclinical
Molecular Formula: C25H26N4O2
Molecular Weight: 414.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(Cc2ccc(-c3cc4onc(-c5ccccc5)c4c(=O)n3C)cc2)CC1
Standard InChI: InChI=1S/C25H26N4O2/c1-27-12-14-29(15-13-27)17-18-8-10-19(11-9-18)21-16-22-23(25(30)28(21)2)24(26-31-22)20-6-4-3-5-7-20/h3-11,16H,12-15,17H2,1-2H3
Standard InChI Key: DGAIEYJJQNSIGM-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear receptor subfamily 4 group A member 2 460 Activities
dCTP pyrophosphatase 1 562 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 |
|---|
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: 414.51 | Molecular Weight (Monoisotopic): 414.2056 | AlogP: 3.61 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.51 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.99 | CX LogP: 2.95 | CX LogD: 2.27 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.51 | Np Likeness Score: -1.03 |
References
| 1. Hintermann S, Chiesi M, von Krosigk U, Mathé D, Felber R, Hengerer B.. (2007) Identification of a series of highly potent activators of the Nurr1 signaling pathway., 17 (1): [PMID:17035009] [10.1016/j.bmcl.2006.09.062] |
| 2. Llona-Minguez S, Häggblad M, Martens U, Johansson L, Sigmundsson K, Lundbäck T, Loseva O, Jemth AS, Lundgren B, Jensen AJ, Scobie M, Helleday T.. (2017) Diverse heterocyclic scaffolds as dCTP pyrophosphatase 1 inhibitors. Part 2: Pyridone- and pyrimidinone-derived systems., 27 (15): [PMID:28655422] [10.1016/j.bmcl.2017.06.039] |
Source
Source(1):