| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA293758
Max Phase: Preclinical
Molecular Formula: C4H8N2S
Molecular Weight: 116.19
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 2-Allyl-Isothiourea
Synonyms from Alternative Forms(1):
Canonical SMILES: C=CCSC(=N)N
Standard InChI: InChI=1S/C4H8N2S/c1-2-3-7-4(5)6/h2H,1,3H2,(H3,5,6)
Standard InChI Key: ZXOANPMNJZGRAM-UHFFFAOYSA-N
Associated Targets(non-human)
Aldehyde dehydrogenase 1A1 96 Activities
Molecule Features
| 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 |
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: 116.19 | Molecular Weight (Monoisotopic): 116.0408 | AlogP: 0.80 | #Rotatable Bonds: 2 |
| Polar Surface Area: 49.87 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.54 | CX LogP: 1.04 | CX LogD: -1.30 |
| Aromatic Rings: 0 | Heavy Atoms: 7 | QED Weighted: 0.32 | Np Likeness Score: -0.14 |
References
| 1. Shirota FN, Stevens-Johnk JM, DeMaster EG, Nagasawa HT.. (1997) Novel prodrugs of cyanamide that inhibit aldehyde dehydrogenase in vivo., 40 (12): [PMID:9191964] [10.1021/jm9606296] |
Source
Source(1):