ID: ALA5094989
Chembl Id: CHEMBL5094989
Cas Number: 69463-59-8
PubChem CID: 3053005
Max Phase: Preclinical
Molecular Formula: C11H11N3OS
Molecular Weight: 233.30
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1nnc(NCC(=O)c2ccccc2)s1
Standard InChI: InChI=1S/C11H11N3OS/c1-8-13-14-11(16-8)12-7-10(15)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,12,14)
Standard InChI Key: ZJHDOYROHOPXHV-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 233.30 | Molecular Weight (Monoisotopic): 233.0623 | AlogP: 2.14 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.88 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.27 | CX LogP: 1.26 | CX LogD: 1.26 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.82 | Np Likeness Score: -1.84 |
| 1. (2020) Therapeutic agents for treating and preventing autoimmune diseases and cancer and a screening method, |
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