ID: ALA1957775
Chembl Id: CHEMBL1957775
PubChem CID: 2246840
Max Phase: Preclinical
Molecular Formula: C11H10N2O3S
Molecular Weight: 250.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(/C=C2\NC(=S)NC2=O)ccc1O
Standard InChI: InChI=1S/C11H10N2O3S/c1-16-9-5-6(2-3-8(9)14)4-7-10(15)13-11(17)12-7/h2-5,14H,1H3,(H2,12,13,15,17)/b7-4-
Standard InChI Key: KLXSKUUJNRMADB-DAXSKMNVSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 250.28 | Molecular Weight (Monoisotopic): 250.0412 | AlogP: 0.75 | #Rotatable Bonds: 2 |
| Polar Surface Area: 70.59 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.85 | CX Basic pKa: ┄ | CX LogP: 1.11 | CX LogD: 0.98 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.53 | Np Likeness Score: -0.15 |
| 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] |
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