ID: ALA4083880
Chembl Id: CHEMBL4083880
PubChem CID: 137648657
Max Phase: Preclinical
Molecular Formula: C13H17N5O2
Molecular Weight: 275.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)CCN1N=NC(=O)C1C(=O)Nc1ccncc1
Standard InChI: InChI=1S/C13H17N5O2/c1-9(2)5-8-18-11(13(20)16-17-18)12(19)15-10-3-6-14-7-4-10/h3-4,6-7,9,11H,5,8H2,1-2H3,(H,14,15,19)
Standard InChI Key: JLHDVTIEBMQYCT-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| 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: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.94 | CX Basic pKa: 5.61 | CX LogP: 1.11 | CX LogD: 1.09 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.83 | Np Likeness Score: -1.25 |
| 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] |
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