ID: ALA349188
Chembl Id: CHEMBL349188
Cas Number: 22537-06-0
PubChem CID: 10883551
Max Phase: Preclinical
Molecular Formula: C5H8O2
Molecular Weight: 100.12
Molecule Type: Small molecule
Associated Items:
Synonyms: 3,3-Dimethoxy-Propyne | 3,3-Dimethoxy-1-propyne|3,3-Dimethoxy-propyne|22537-06-0|3,3-dimethoxyprop-1-yne|3,3-dimethoxypropyne|Propynal, dimethylacetal|CHEMBL349188|SCHEMBL1085978|propargylaldehyde dimethyl acetal|OYSKRUJJSNSHLV-UHFFFAOYSA-|InChI=1/C5H8O2/c1-4-5(6-2)7-3/h1,5H,2-3H3
Canonical SMILES: C#CC(OC)OC
Standard InChI: InChI=1S/C5H8O2/c1-4-5(6-2)7-3/h1,5H,2-3H3
Standard InChI Key: OYSKRUJJSNSHLV-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 |
|---|
| 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: 100.12 | Molecular Weight (Monoisotopic): 100.0524 | AlogP: 0.24 | #Rotatable Bonds: 2 |
| Polar Surface Area: 18.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 0.63 | CX LogD: 0.63 |
| Aromatic Rings: ┄ | Heavy Atoms: 7 | QED Weighted: 0.37 | Np Likeness Score: 0.48 |
| 1. Shirota FN, DeMaster EG, Elberling JA, Nagasawa HT.. (1980) Metabolic depropargylation and its relationship to aldehyde dehydrogenase inhibition in vivo., 23 (6): [PMID:7392033] [10.1021/jm00180a018] |
Source(1):
