ID: ALA1481616
Chembl Id: CHEMBL1481616
PubChem CID: 754503
Max Phase: Preclinical
Molecular Formula: C16H14N2O2S
Molecular Weight: 298.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-c2cc3nc4n(c(=O)c3s2)CCC4)cc1
Standard InChI: InChI=1S/C16H14N2O2S/c1-20-11-6-4-10(5-7-11)13-9-12-15(21-13)16(19)18-8-2-3-14(18)17-12/h4-7,9H,2-3,8H2,1H3
Standard InChI Key: QZZLKYIXAJGCOH-UHFFFAOYSA-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: 298.37 | Molecular Weight (Monoisotopic): 298.0776 | AlogP: 3.08 | #Rotatable Bonds: 2 |
| Polar Surface Area: 44.12 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.33 | CX LogP: 2.62 | CX LogD: 2.62 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.73 | Np Likeness Score: -1.36 |
| 1. PubChem BioAssay data set, |
Source(1):
