ID: ALA3894058
Chembl Id: CHEMBL3894058
PubChem CID: 121486722
Max Phase: Preclinical
Molecular Formula: C17H30N6O6
Molecular Weight: 414.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=C1CCCC(O)(O)C2NC(=N)NC2C(COC(=O)NCCCCCC(=O)O)N1
Standard InChI: InChI=1S/C17H30N6O6/c18-11-5-4-7-17(27,28)14-13(22-15(19)23-14)10(21-11)9-29-16(26)20-8-3-1-2-6-12(24)25/h10,13-14,27-28H,1-9H2,(H2,18,21)(H,20,26)(H,24,25)(H3,19,22,23)
Standard InChI Key: HVIAPKSLPFYYHU-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: 414.46 | Molecular Weight (Monoisotopic): 414.2227 | AlogP: -0.98 | #Rotatable Bonds: 8 |
| Polar Surface Area: 199.88 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 9 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.19 | CX Basic pKa: 11.67 | CX LogP: -3.35 | CX LogD: -5.22 |
| Aromatic Rings: ┄ | Heavy Atoms: 29 | QED Weighted: 0.18 | Np Likeness Score: 0.76 |
| 1. (2015) Methods and compositions for studying, imaging, and treating pain, |
Source(1):
