| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4063871
Max Phase: Preclinical
Molecular Formula: C13H17N5O2
Molecular Weight: 275.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CCN1N=NC(=O)C1C(=O)Nc1cccnc1
Standard InChI: InChI=1S/C13H17N5O2/c1-9(2)5-7-18-11(13(20)16-17-18)12(19)15-10-4-3-6-14-8-10/h3-4,6,8-9,11H,5,7H2,1-2H3,(H,15,19)
Standard InChI Key: SNDSPCWVWJQRQS-UHFFFAOYSA-N
Associated Targets(Human)
SORT1 Tchem Neurotensin receptor 3 (102 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: 275.31 | Molecular Weight (Monoisotopic): 275.1382 | AlogP: 1.64 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.89 | CX Basic pKa: 4.37 | CX LogP: 1.11 | CX LogD: 1.10 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.83 | Np Likeness Score: -1.42 |
References
| 1. Andersen JL, Lindberg S, Langgård M, Maltas PJ, Rønn LCB, Bundgaard C, Strandbygaard D, Thirup S, Watson SP.. (2017) The identification of novel acid isostere based inhibitors of the VPS10P family sorting receptor Sortilin., 27 (11): [PMID:28462834] [10.1016/j.bmcl.2017.02.028] |
Source
Source(1):