ID: ALA3403662
Chembl Id: CHEMBL3403662
PubChem CID: 118729943
Max Phase: Preclinical
Molecular Formula: C13H14N2O3S
Molecular Weight: 278.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(/C=C2\N=C(SC)N(C)C2=O)ccc1O
Standard InChI: InChI=1S/C13H14N2O3S/c1-15-12(17)9(14-13(15)19-3)6-8-4-5-10(16)11(7-8)18-2/h4-7,16H,1-3H3/b9-6-
Standard InChI Key: JVOAUGFKAWZYFV-TWGQIWQCSA-N
| 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: 278.33 | Molecular Weight (Monoisotopic): 278.0725 | AlogP: 1.93 | #Rotatable Bonds: 2 |
| Polar Surface Area: 62.13 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.70 | CX Basic pKa: ┄ | CX LogP: 2.16 | CX LogD: 2.16 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.84 | Np Likeness Score: -0.36 |
| 1. 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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