| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4101233
Max Phase: Preclinical
Molecular Formula: C17H20N4O3S
Molecular Weight: 360.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCNc1cc(N2CCN(C(=O)c3cccs3)CC2)ccc1[N+](=O)[O-]
Standard InChI: InChI=1S/C17H20N4O3S/c1-2-18-14-12-13(5-6-15(14)21(23)24)19-7-9-20(10-8-19)17(22)16-4-3-11-25-16/h3-6,11-12,18H,2,7-10H2,1H3
Standard InChI Key: JHMRNFMPRPPTNZ-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: 360.44 | Molecular Weight (Monoisotopic): 360.1256 | AlogP: 3.05 | #Rotatable Bonds: 5 |
| Polar Surface Area: 78.72 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.95 | CX LogP: 3.34 | CX LogD: 3.34 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.65 | Np Likeness Score: -2.33 |
References
| 1. Llona-Minguez S, Häggblad M, Martens U, Throup A, Loseva O, Jemth AS, Lundgren B, Scobie M, Helleday T.. (2017) Diverse heterocyclic scaffolds as dCTP pyrophosphatase 1 inhibitors. Part 1: Triazoles, triazolopyrimidines, triazinoindoles, quinoline hydrazones and arylpiperazines., 27 (16): [PMID:28687206] [10.1016/j.bmcl.2017.06.038] |
Source
Source(1):