ID: ALA3898879
Chembl Id: CHEMBL3898879
PubChem CID: 122172674
Max Phase: Preclinical
Molecular Formula: C30H39N7O6
Molecular Weight: 593.69
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=C1CCCC(O)(O)C2NC(=N)NC2C(COC(=O)NCCCCCNC(=O)c2ccc(C(=O)c3ccccc3)cc2)N1
Standard InChI: InChI=1S/C30H39N7O6/c31-23-10-7-15-30(41,42)26-24(36-28(32)37-26)22(35-23)18-43-29(40)34-17-6-2-5-16-33-27(39)21-13-11-20(12-14-21)25(38)19-8-3-1-4-9-19/h1,3-4,8-9,11-14,22,24,26,41-42H,2,5-7,10,15-18H2,(H2,31,35)(H,33,39)(H,34,40)(H3,32,36,37)
Standard InChI Key: RWFUASJUGQFDML-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: 593.69 | Molecular Weight (Monoisotopic): 593.2962 | AlogP: 1.21 | #Rotatable Bonds: 11 |
| Polar Surface Area: 208.75 | Molecular Species: BASE | HBA: 8 | HBD: 9 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.37 | CX Basic pKa: 11.67 | CX LogP: 0.40 | CX LogD: -3.52 |
| Aromatic Rings: 2 | Heavy Atoms: 43 | QED Weighted: 0.10 | Np Likeness Score: 0.17 |
| 1. (2015) Methods and compositions for studying, imaging, and treating pain, |
Source(1):
