ID: ALA3277771
Chembl Id: CHEMBL3277771
PubChem CID: 90680030
Max Phase: Preclinical
Molecular Formula: C16H29N3O5
Molecular Weight: 227.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN(CC)C(=O)N(C)[C@H]1CC[C@@H]1N(C)C.O=C(O)/C=C\C(=O)O
Standard InChI: InChI=1S/C12H25N3O.C4H4O4/c1-6-15(7-2)12(16)14(5)11-9-8-10(11)13(3)4;5-3(6)1-2-4(7)8/h10-11H,6-9H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t10-,11-;/m0./s1
Standard InChI Key: FMBWRGMLFITAJE-DVIXDEGMSA-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: 227.35 | Molecular Weight (Monoisotopic): 227.1998 | AlogP: 1.47 | #Rotatable Bonds: 4 |
| Polar Surface Area: 26.79 | Molecular Species: BASE | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.67 | CX LogP: 0.79 | CX LogD: -0.50 |
| Aromatic Rings: ┄ | Heavy Atoms: 16 | QED Weighted: 0.73 | Np Likeness Score: -0.42 |
| 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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