ID: ALA1999734
Chembl Id: CHEMBL1999734
PubChem CID: 9616995
Max Phase: Preclinical
Molecular Formula: C16H14N4OS
Molecular Weight: 310.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CSc1ccc(/C=N/NC(=O)c2ccc3[nH]cnc3c2)cc1
Standard InChI: InChI=1S/C16H14N4OS/c1-22-13-5-2-11(3-6-13)9-19-20-16(21)12-4-7-14-15(8-12)18-10-17-14/h2-10H,1H3,(H,17,18)(H,20,21)/b19-9+
Standard InChI Key: BJTKUZNWLUPYAY-DJKKODMXSA-N
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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: 310.38 | Molecular Weight (Monoisotopic): 310.0888 | AlogP: 3.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.14 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.33 | CX Basic pKa: 4.83 | CX LogP: 2.88 | CX LogD: 2.88 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.44 | Np Likeness Score: -2.16 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
