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ID: ALA2000240
Max Phase: Preclinical
Molecular Formula: C15H15ClN4O2S
Molecular Weight: 350.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1ncc(Cl)c1C(=O)N/N=C/c1cccc(OC2CSC2)c1
Standard InChI: InChI=1S/C15H15ClN4O2S/c1-20-14(13(16)7-18-20)15(21)19-17-6-10-3-2-4-11(5-10)22-12-8-23-9-12/h2-7,12H,8-9H2,1H3,(H,19,21)/b17-6+
Standard InChI Key: RRPGKHRUIVVQQL-UBKPWBPPSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 350.83 | Molecular Weight (Monoisotopic): 350.0604 | AlogP: 2.33 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.51 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.12 | CX Basic pKa: 0.98 | CX LogP: 2.18 | CX LogD: 2.17 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.66 | Np Likeness Score: -1.98 |
References
| 1. PubChem BioAssay data set, |
