ID: ALA1542877
Chembl Id: CHEMBL1542877
PubChem CID: 2037851
Max Phase: Preclinical
Molecular Formula: C16H9N3O3S
Molecular Weight: 323.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=C1/C(=C\c2coc3ccccc3c2=O)C(=O)N=C2SC=CN12
Standard InChI: InChI=1S/C16H9N3O3S/c17-14-11(15(21)18-16-19(14)5-6-23-16)7-9-8-22-12-4-2-1-3-10(12)13(9)20/h1-8,17H/b11-7+,17-14?
Standard InChI Key: SRERZXVDVJILHR-GNPCJPGPSA-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 |
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| Molecular Weight: 323.33 | Molecular Weight (Monoisotopic): 323.0365 | AlogP: 2.57 | #Rotatable Bonds: 1 |
| Polar Surface Area: 86.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.16 | CX LogP: 1.45 | CX LogD: 1.45 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.82 | Np Likeness Score: -0.90 |
| 1. PubChem BioAssay data set, |
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