| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DDD00099287
ID: ALA5316217
Chembl Id: CHEMBL5316217
Max Phase: Preclinical
Molecular Formula: C12H22O3
Molecular Weight: 214.31
Associated Items:
Names and Identifiers
Canonical SMILES: OCCO[C@H]1CC[C@H](O)C2CCCCC21
Standard InChI: InChI=1S/C12H22O3/c13-7-8-15-12-6-5-11(14)9-3-1-2-4-10(9)12/h9-14H,1-8H2/t9?,10?,11-,12-/m0/s1
Standard InChI Key: KJPLKCWVWHHLOA-QQFIATSDSA-N
Alternative Forms
Associated Targets(non-human)
Aminopeptidase (3328 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 214.31 | Molecular Weight (Monoisotopic): 214.1569 | AlogP: 1.32 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.00 | CX LogD: 1.00 |
| Aromatic Rings: ┄ | Heavy Atoms: 15 | QED Weighted: 0.74 | Np Likeness Score: 1.67 |
References
| 1. Izquierdo, M; Lin, D; De Rycker, M. (2023) RapidFire TcLAP Compounds Screening, [10.6019/CHEMBL5305021] |
Source
Source(1):