ID: ALA3953786
Chembl Id: CHEMBL3953786
PubChem CID: 121486715
Max Phase: Preclinical
Molecular Formula: C17H32N6O4
Molecular Weight: 384.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCNC(=O)OCC1NC(=N)CCCC(O)(O)C2NC(=N)NC12
Standard InChI: InChI=1S/C17H32N6O4/c1-2-3-4-5-9-20-16(24)27-10-11-13-14(23-15(19)22-13)17(25,26)8-6-7-12(18)21-11/h11,13-14,25-26H,2-10H2,1H3,(H2,18,21)(H,20,24)(H3,19,22,23)
Standard InChI Key: NASDSKGUEPWBFM-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: 384.48 | Molecular Weight (Monoisotopic): 384.2485 | AlogP: -0.04 | #Rotatable Bonds: 7 |
| 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: -0.75 | CX LogD: -4.67 |
| Aromatic Rings: ┄ | Heavy Atoms: 27 | QED Weighted: 0.23 | Np Likeness Score: 0.72 |
| 1. (2015) Methods and compositions for studying, imaging, and treating pain, |
Source(1):
