ID: ALA3970610
Chembl Id: CHEMBL3970610
PubChem CID: 121486720
Max Phase: Preclinical
Molecular Formula: C17H33N7O4
Molecular Weight: 399.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=C1CCCC(O)(O)C2NC(=N)NC2C(COC(=O)NCCCCCCN)N1
Standard InChI: InChI=1S/C17H33N7O4/c18-8-3-1-2-4-9-21-16(25)28-10-11-13-14(24-15(20)23-13)17(26,27)7-5-6-12(19)22-11/h11,13-14,26-27H,1-10,18H2,(H2,19,22)(H,21,25)(H3,20,23,24)
Standard InChI Key: XWIUEJALQNKAHX-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: 399.50 | Molecular Weight (Monoisotopic): 399.2594 | AlogP: -1.10 | #Rotatable Bonds: 8 |
| Polar Surface Area: 188.60 | Molecular Species: BASE | HBA: 7 | HBD: 9 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.37 | CX Basic pKa: 11.67 | CX LogP: -2.40 | CX LogD: -8.81 |
| Aromatic Rings: ┄ | Heavy Atoms: 28 | QED Weighted: 0.18 | Np Likeness Score: 0.76 |
| 1. (2015) Methods and compositions for studying, imaging, and treating pain, |
Source(1):
