ID: ALA3277772
Chembl Id: CHEMBL3277772
PubChem CID: 11971786
Max Phase: Preclinical
Molecular Formula: C11H23N3O
Molecular Weight: 213.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN(CC)C(=O)N1CCCN(C)CC1
Standard InChI: InChI=1S/C11H23N3O/c1-4-13(5-2)11(15)14-8-6-7-12(3)9-10-14/h4-10H2,1-3H3
Standard InChI Key: LWEFVBRHQXZYFO-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: 213.32 | Molecular Weight (Monoisotopic): 213.1841 | AlogP: 1.09 | #Rotatable Bonds: 2 |
| Polar Surface Area: 26.79 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.91 | CX LogP: 0.15 | CX LogD: -0.48 |
| Aromatic Rings: ┄ | Heavy Atoms: 15 | QED Weighted: 0.69 | Np Likeness Score: -1.71 |
| 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] |
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