ID: ALA3353566
Chembl Id: CHEMBL3353566
PubChem CID: 71081197
Max Phase: Preclinical
Molecular Formula: C12H12N2O2S
Molecular Weight: 248.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNc1ccccc1-c1nc(C(=O)OC)cs1
Standard InChI: InChI=1S/C12H12N2O2S/c1-13-9-6-4-3-5-8(9)11-14-10(7-17-11)12(15)16-2/h3-7,13H,1-2H3
Standard InChI Key: GADWTAUYJRJWRT-UHFFFAOYSA-N
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| Natural Product: Yes | 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 248.31 | Molecular Weight (Monoisotopic): 248.0619 | AlogP: 2.64 | #Rotatable Bonds: 3 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.04 | CX LogP: 2.32 | CX LogD: 2.32 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.85 | Np Likeness Score: -1.36 |
| 1. Kim H, Yang I, Patil RS, Kang S, Lee J, Choi H, Kim MS, Nam SJ, Kang H.. (2014) Anithiactins A-C, modified 2-phenylthiazoles from a mudflat-derived Streptomyces sp., 77 (12): [PMID:25455147] [10.1021/np500558b] |
| 2. Fu P, MacMillan JB.. (2015) Thiasporines A-C, thiazine and thiazole derivatives from a marine-derived Actinomycetospora chlora., 78 (3): [PMID:25584783] [10.1021/np500929z] |
| 3. Lee HW, Ryu HW, Kang MG, Park D, Oh SR, Kim H.. (2017) Selective inhibition of monoamine oxidase A by purpurin, an anthraquinone., 27 (5): [PMID:28188065] [10.1016/j.bmcl.2017.01.085] |
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