ID: ALA4459891
Chembl Id: CHEMBL4459891
PubChem CID: 40488138
Max Phase: Preclinical
Molecular Formula: C17H13N3O2S
Molecular Weight: 323.38
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1ccccc1
Standard InChI: InChI=1S/C17H13N3O2S/c21-17(13-6-2-1-3-7-13)20-19-12-14-9-10-16(22-14)23-15-8-4-5-11-18-15/h1-12H,(H,20,21)/b19-12+
Standard InChI Key: GXGIEUFHYHBKET-XDHOZWIPSA-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: 323.38 | Molecular Weight (Monoisotopic): 323.0728 | AlogP: 3.59 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.49 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.61 | CX Basic pKa: 2.24 | CX LogP: 3.68 | CX LogD: 3.68 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.58 | Np Likeness Score: -1.84 |
| 1. (2012) Inhibitors of eya2, |
Source(1):
