ID: ALA2107076
Chembl Id: CHEMBL2107076
Cas Number: 10001-13-5
PubChem CID: 667497
Max Phase: Phase
Molecular Formula: C12H22N2O
Molecular Weight: 210.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1CCN(C(=O)C2CCCCC2)CC1
Standard InChI: InChI=1S/C12H22N2O/c1-13-7-9-14(10-8-13)12(15)11-5-3-2-4-6-11/h11H,2-10H2,1H3
Standard InChI Key: FRSIMZWJVMLPAI-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: Yes | 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: 210.32 | Molecular Weight (Monoisotopic): 210.1732 | AlogP: 1.34 | #Rotatable Bonds: 1 |
| Polar Surface Area: 23.55 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.93 | CX LogP: 1.38 | CX LogD: 1.25 |
| Aromatic Rings: ┄ | Heavy Atoms: 15 | QED Weighted: 0.65 | Np Likeness Score: -1.26 |
| 1. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, |
| 2. PubChem BioAssay data set, |
| 3. 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] |
| 4. PubChem BioAssay data set, |
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