ID: ALA3964155
Chembl Id: CHEMBL3964155
PubChem CID: 121486718
Max Phase: Preclinical
Molecular Formula: C14H26N6O4
Molecular Weight: 342.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)NC(=O)OCC1NC(=N)CCCC(O)(O)C2NC(=N)NC12
Standard InChI: InChI=1S/C14H26N6O4/c1-7(2)17-13(21)24-6-8-10-11(20-12(16)19-10)14(22,23)5-3-4-9(15)18-8/h7-8,10-11,22-23H,3-6H2,1-2H3,(H2,15,18)(H,17,21)(H3,16,19,20)
Standard InChI Key: MFUHCBPVWZCKFX-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: 342.40 | Molecular Weight (Monoisotopic): 342.2016 | AlogP: -1.21 | #Rotatable Bonds: 3 |
| Polar Surface Area: 162.58 | Molecular Species: BASE | HBA: 6 | HBD: 8 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.10 | CX Basic pKa: 11.68 | CX LogP: -2.19 | CX LogD: -6.10 |
| Aromatic Rings: ┄ | Heavy Atoms: 24 | QED Weighted: 0.30 | Np Likeness Score: 0.70 |
| 1. (2015) Methods and compositions for studying, imaging, and treating pain, |
Source(1):
