| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4105569
Max Phase: Preclinical
Molecular Formula: C21H26N4O3
Molecular Weight: 382.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCNc1cc(N2CCN(C(=O)c3ccc(CC)cc3)CC2)ccc1[N+](=O)[O-]
Standard InChI: InChI=1S/C21H26N4O3/c1-3-16-5-7-17(8-6-16)21(26)24-13-11-23(12-14-24)18-9-10-20(25(27)28)19(15-18)22-4-2/h5-10,15,22H,3-4,11-14H2,1-2H3
Standard InChI Key: INDZNFYWJKSYQF-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: 382.46 | Molecular Weight (Monoisotopic): 382.2005 | AlogP: 3.55 | #Rotatable Bonds: 6 |
| Polar Surface Area: 78.72 | Molecular Species: NEUTRAL | HBA: 5 | 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: 4.39 | CX LogD: 4.39 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.61 | Np Likeness Score: -1.77 |
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):