ID: ALA3277768
Chembl Id: CHEMBL3277768
PubChem CID: 90680024
Max Phase: Preclinical
Molecular Formula: C13H22N2O6
Molecular Weight: 186.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)N(C)[C@H]1CC[C@@H]1NC.O=C(O)/C=C\C(=O)O
Standard InChI: InChI=1S/C9H18N2O2.C4H4O4/c1-4-13-9(12)11(3)8-6-5-7(8)10-2;5-3(6)1-2-4(7)8/h7-8,10H,4-6H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t7-,8-;/m0./s1
Standard InChI Key: MDVHIVMSKBXDFI-OJCMDPKXSA-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: 186.25 | Molecular Weight (Monoisotopic): 186.1368 | AlogP: 0.83 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.57 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.53 | CX LogP: 0.55 | CX LogD: -1.55 |
| Aromatic Rings: ┄ | Heavy Atoms: 13 | QED Weighted: 0.71 | Np Likeness Score: 0.00 |
| 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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