ID: ALA1736460
Chembl Id: CHEMBL1736460
PubChem CID: 3743575
Max Phase: Preclinical
Molecular Formula: C11H8N4O2S
Molecular Weight: 260.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1[nH]c(=O)c2nc(S)n(-c3ccccc3)c2[nH]1
Standard InChI: InChI=1S/C11H8N4O2S/c16-9-7-8(13-10(17)14-9)15(11(18)12-7)6-4-2-1-3-5-6/h1-5H,(H,12,18)(H2,13,14,16,17)
Standard InChI Key: IFKGLNGMNJBJSN-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 260.28 | Molecular Weight (Monoisotopic): 260.0368 | AlogP: 0.69 | #Rotatable Bonds: 1 |
| Polar Surface Area: 83.54 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.55 | CX Basic pKa: ┄ | CX LogP: 2.41 | CX LogD: 2.19 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.56 | Np Likeness Score: -1.18 |
| 1. PubChem BioAssay data set, |
Source(1):
