ID: ALA153107
Chembl Id: CHEMBL153107
PubChem CID: 11829943
Max Phase: Preclinical
Molecular Formula: C9H18OS
Molecular Weight: 174.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCSCC(C)=O
Standard InChI: InChI=1S/C9H18OS/c1-3-4-5-6-7-11-8-9(2)10/h3-8H2,1-2H3
Standard InChI Key: WWKQGAPNBQJSNA-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 174.31 | Molecular Weight (Monoisotopic): 174.1078 | AlogP: 2.89 | #Rotatable Bonds: 7 |
| Polar Surface Area: 17.07 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.83 | CX LogD: 2.83 |
| Aromatic Rings: ┄ | Heavy Atoms: 11 | QED Weighted: 0.55 | Np Likeness Score: -0.48 |
| 1. Wheelock CE, Colvin ME, Uemura I, Olmstead MM, Sanborn JR, Nakagawa Y, Jones AD, Hammock BD.. (2002) Use of ab initio calculations to predict the biological potency of carboxylesterase inhibitors., 45 (25): [PMID:12459025] [10.1021/jm020072w] |
Source(1):
