ID: ALA1353878
Chembl Id: CHEMBL1353878
Cas Number: 89334-47-4
PubChem CID: 2108350
Max Phase: Preclinical
Molecular Formula: C17H18N4OS
Molecular Weight: 326.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1ccc(NC(S)=NCc2nc3ccccc3[nH]2)cc1
Standard InChI: InChI=1S/C17H18N4OS/c1-2-22-13-9-7-12(8-10-13)19-17(23)18-11-16-20-14-5-3-4-6-15(14)21-16/h3-10H,2,11H2,1H3,(H,20,21)(H2,18,19,23)
Standard InChI Key: ZUFCRMLDMSFDRM-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: 326.43 | Molecular Weight (Monoisotopic): 326.1201 | AlogP: 3.86 | #Rotatable Bonds: 5 |
| Polar Surface Area: 62.30 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.97 | CX Basic pKa: 5.54 | CX LogP: 3.65 | CX LogD: 3.31 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.38 | Np Likeness Score: -1.51 |
| 1. PubChem BioAssay data set, |
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