| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4644566
Max Phase: Preclinical
Molecular Formula: C7H6N2O2
Molecular Weight: 150.14
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC#Cn1ccc(=O)[nH]c1=O
Standard InChI: InChI=1S/C7H6N2O2/c1-2-4-9-5-3-6(10)8-7(9)11/h3,5H,1H3,(H,8,10,11)
Standard InChI Key: DSHFJEVKQFFWHK-UHFFFAOYSA-N
Associated Targets(non-human)
Dihydropyrimidine dehydrogenase [NADP(+)] 7 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
Properties
| Molecular Weight: 150.14 | Molecular Weight (Monoisotopic): 150.0429 | AlogP: -0.63 | #Rotatable Bonds: 0 |
| Polar Surface Area: 54.86 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.52 | CX Basic pKa: | CX LogP: 0.71 | CX LogD: 0.71 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.50 | Np Likeness Score: -0.04 |
References
| 1. Talele TT.. (2020) Acetylene Group, Friend or Foe in Medicinal Chemistry., 63 (11): [PMID:32031378] [10.1021/acs.jmedchem.9b01617] |
Source
Source(1):