| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4097159
Max Phase: Preclinical
Molecular Formula: C24H22ClN3O2
Molecular Weight: 419.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(-c2ccc(CN3CCCC3)cc2)cc2onc(-c3ccccc3Cl)c2c1=O
Standard InChI: InChI=1S/C24H22ClN3O2/c1-27-20(17-10-8-16(9-11-17)15-28-12-4-5-13-28)14-21-22(24(27)29)23(26-30-21)18-6-2-3-7-19(18)25/h2-3,6-11,14H,4-5,12-13,15H2,1H3
Standard InChI Key: YYZFCUZDTAWEMK-UHFFFAOYSA-N
Associated Targets(Human)
dCTP pyrophosphatase 1 562 Activities
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 |
|---|
Properties
| Molecular Weight: 419.91 | Molecular Weight (Monoisotopic): 419.1401 | AlogP: 5.11 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.27 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.25 | CX LogP: 4.11 | CX LogD: 2.27 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.46 | Np Likeness Score: -1.13 |
References
| 1. 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):