| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3277770
Max Phase: Preclinical
Molecular Formula: C17H31N3O8
Molecular Weight: 213.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)C(=O)N[C@H]1CC[C@@H]1N(C)C.O=C(O)CC(O)(CC(=O)O)C(=O)O
Standard InChI: InChI=1S/C11H23N3O.C6H8O7/c1-5-14(6-2)11(15)12-9-7-8-10(9)13(3)4;7-3(8)1-6(13,5(11)12)2-4(9)10/h9-10H,5-8H2,1-4H3,(H,12,15);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t9-,10-;/m0./s1
Standard InChI Key: GBCWKIKCLBFMJW-IYPAPVHQSA-N
Associated Targets(non-human)
Litomosoides carinii 257 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 213.32 | Molecular Weight (Monoisotopic): 213.1841 | AlogP: 1.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 35.58 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.69 | CX LogP: 0.56 | CX LogD: -0.74 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.76 | Np Likeness Score: -0.73 |
References
| 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
Source(1):