| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DDD00099038
ID: ALA5316218
Chembl Id: CHEMBL5316218
Max Phase: Preclinical
Molecular Formula: C9H16O2
Molecular Weight: 156.22
Associated Items:
Names and Identifiers
Canonical SMILES: C[C@@H]1[C@H](C)[C@H](C(=O)O)C[C@@H]1C
Standard InChI: InChI=1S/C9H16O2/c1-5-4-8(9(10)11)7(3)6(5)2/h5-8H,4H2,1-3H3,(H,10,11)/t5-,6-,7-,8+/m0/s1
Standard InChI Key: OIYJXFRCEZUBTG-DKXJUACHSA-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: 156.22 | Molecular Weight (Monoisotopic): 156.1150 | AlogP: 2.00 | #Rotatable Bonds: 1 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.95 | CX Basic pKa: ┄ | CX LogP: 2.31 | CX LogD: -0.11 |
| Aromatic Rings: ┄ | Heavy Atoms: 11 | QED Weighted: 0.63 | Np Likeness Score: 1.00 |
References
| 1. Izquierdo, M; Lin, D; De Rycker, M. (2023) RapidFire TcLAP Compounds Screening, [10.6019/CHEMBL5305021] |
Source
Source(1):