ID: ALA3277765
Chembl Id: CHEMBL3277765
PubChem CID: 90680019
Max Phase: Preclinical
Molecular Formula: C7H15ClN2O2
Molecular Weight: 158.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)N[C@H]1CC[C@@H]1N.Cl
Standard InChI: InChI=1S/C7H14N2O2.ClH/c1-2-11-7(10)9-6-4-3-5(6)8;/h5-6H,2-4,8H2,1H3,(H,9,10);1H/t5-,6-;/m0./s1
Standard InChI Key: QWVOSKMTLIBFOO-GEMLJDPKSA-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: 158.20 | Molecular Weight (Monoisotopic): 158.1055 | AlogP: 0.22 | #Rotatable Bonds: 2 |
| Polar Surface Area: 64.35 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.24 | CX LogP: -0.10 | CX LogD: -1.92 |
| Aromatic Rings: ┄ | Heavy Atoms: 11 | QED Weighted: 0.60 | Np Likeness Score: -0.06 |
| 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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