ID: ALA3277767
Chembl Id: CHEMBL3277767
PubChem CID: 90680022
Max Phase: Preclinical
Molecular Formula: C8H17ClN2O2
Molecular Weight: 172.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)N[C@H]1CC[C@@H]1NC.Cl
Standard InChI: InChI=1S/C8H16N2O2.ClH/c1-3-12-8(11)10-7-5-4-6(7)9-2;/h6-7,9H,3-5H2,1-2H3,(H,10,11);1H/t6-,7-;/m0./s1
Standard InChI Key: BEELVDORWPPYGS-LEUCUCNGSA-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: 172.23 | Molecular Weight (Monoisotopic): 172.1212 | AlogP: 0.48 | #Rotatable Bonds: 3 |
| Polar Surface Area: 50.36 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.53 | CX LogP: 0.33 | CX LogD: -1.77 |
| Aromatic Rings: ┄ | Heavy Atoms: 12 | QED Weighted: 0.65 | Np Likeness Score: 0.02 |
| 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):
