ID: ALA1589861
Chembl Id: CHEMBL1589861
PubChem CID: 16060152
Max Phase: Preclinical
Molecular Formula: C12H10O2S
Molecular Weight: 218.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccccc1-c1ccc(C(=O)O)s1
Standard InChI: InChI=1S/C12H10O2S/c1-8-4-2-3-5-9(8)10-6-7-11(15-10)12(13)14/h2-7H,1H3,(H,13,14)
Standard InChI Key: BSOIGQKKGJNDJD-UHFFFAOYSA-N
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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 |
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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: 218.28 | Molecular Weight (Monoisotopic): 218.0402 | AlogP: 3.42 | #Rotatable Bonds: 2 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.35 | CX Basic pKa: ┄ | CX LogP: 3.70 | CX LogD: 0.29 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.84 | Np Likeness Score: -0.63 |
| 1. PubChem BioAssay data set, |
| 2. Li XP, Harijan RK, Cao B, Kahn JN, Pierce M, Tsymbal AM, Roberge JY, Augeri D, Tumer NE.. (2021) Synthesis and Structural Characterization of Ricin Inhibitors Targeting Ribosome Binding Using Fragment-Based Methods and Structure-Based Design. , 64 (20.0): [PMID:34648707] [10.1021/acs.jmedchem.1c01370] |
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