ID: ALA1956805
Chembl Id: CHEMBL1956805
PubChem CID: 7032560
Max Phase: Preclinical
Molecular Formula: C10H8N2O3S
Molecular Weight: 236.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1NC(=S)N/C1=C\c1ccc(O)c(O)c1
Standard InChI: InChI=1S/C10H8N2O3S/c13-7-2-1-5(4-8(7)14)3-6-9(15)12-10(16)11-6/h1-4,13-14H,(H2,11,12,15,16)/b6-3-
Standard InChI Key: OSTLJEUWXFTSSU-UTCJRWHESA-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: 236.25 | Molecular Weight (Monoisotopic): 236.0256 | AlogP: 0.44 | #Rotatable Bonds: 1 |
| Polar Surface Area: 81.59 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.83 | CX Basic pKa: ┄ | CX LogP: 0.96 | CX LogD: 0.82 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.32 | Np Likeness Score: -0.06 |
| 1. Mendgen T, Steuer C, Klein CD.. (2012) Privileged scaffolds or promiscuous binders: a comparative study on rhodanines and related heterocycles in medicinal chemistry., 55 (2): [PMID:22077389] [10.1021/jm201243p] |
| 2. Thorson MK, Van Wagoner RM, Harper MK, Ireland CM, Majtan T, Kraus JP, Barrios AM.. (2015) Marine natural products as inhibitors of cystathionine beta-synthase activity., 25 (5): [PMID:25666819] [10.1016/j.bmcl.2015.01.013] |
Source(1):
