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SID24820757
ID: ALA3198118
Chembl Id: CHEMBL3198118
PubChem CID: 9595070
Max Phase: Preclinical
Molecular Formula: C11H11N5OS
Molecular Weight: 261.31
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1nc(N)sc1C(=O)N/N=C/c1cccnc1
Standard InChI: InChI=1S/C11H11N5OS/c1-7-9(18-11(12)15-7)10(17)16-14-6-8-3-2-4-13-5-8/h2-6H,1H3,(H2,12,15)(H,16,17)/b14-6+
Standard InChI Key: GWDCMUIJBXMRLQ-MKMNVTDBSA-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 |
|---|
Calculated Properties
| Molecular Weight: 261.31 | Molecular Weight (Monoisotopic): 261.0684 | AlogP: 1.19 | #Rotatable Bonds: 3 |
| Polar Surface Area: 93.26 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.48 | CX Basic pKa: 4.40 | CX LogP: 0.52 | CX LogD: 0.52 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.64 | Np Likeness Score: -2.52 |
References
| 1. PubChem BioAssay data set, |
