ID: ALA3775808
Chembl Id: CHEMBL3775808
PubChem CID: 27138051
Max Phase: Preclinical
Molecular Formula: C13H10ClNOS
Molecular Weight: 263.75
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1ccccc1S)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C13H10ClNOS/c14-10-7-5-9(6-8-10)13(16)15-11-3-1-2-4-12(11)17/h1-8,17H,(H,15,16)
Standard InChI Key: RWCZFCJUMZVTJK-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: 263.75 | Molecular Weight (Monoisotopic): 263.0172 | AlogP: 3.88 | #Rotatable Bonds: 2 |
| Polar Surface Area: 29.10 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.54 | CX Basic pKa: ┄ | CX LogP: 3.76 | CX LogD: 2.47 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.79 | Np Likeness Score: -1.62 |
| 1. Uesato S, Matsuura Y, Matsue S, Sumiyoshi T, Hirata Y, Takemoto S, Kawaratani Y, Yamai Y, Ishida K, Sasaki T, Enari M.. (2016) Discovery of new low-molecular-weight p53-Mdmx disruptors and their anti-cancer activities., 24 (8): [PMID:27010502] [10.1016/j.bmc.2016.03.021] |
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