ID: ALA3277766
Chembl Id: CHEMBL3277766
PubChem CID: 90680021
Max Phase: Preclinical
Molecular Formula: C10H18N2O4
Molecular Weight: 230.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)N[C@H]1CC[C@@H]1NC(=O)OCC
Standard InChI: InChI=1S/C10H18N2O4/c1-3-15-9(13)11-7-5-6-8(7)12-10(14)16-4-2/h7-8H,3-6H2,1-2H3,(H,11,13)(H,12,14)/t7-,8-/m0/s1
Standard InChI Key: QGYRLFPXHSARII-YUMQZZPRSA-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: 230.26 | Molecular Weight (Monoisotopic): 230.1267 | AlogP: 1.01 | #Rotatable Bonds: 4 |
| Polar Surface Area: 76.66 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 0.69 | CX LogD: 0.69 |
| Aromatic Rings: ┄ | Heavy Atoms: 16 | QED Weighted: 0.76 | Np Likeness Score: -0.30 |
| 1. McCall JW, Ziegler JB.. (1977) Antifilarial agents. 1,2-Cyclobutanediamines as analogues of diethylcarbamazine. Status of structure-activity relationships among diethylcarbamazine analogues., 20 (10): [PMID:903919] [10.1021/jm00220a020] |
Source(1):
