ID: ALA1500256
Chembl Id: CHEMBL1500256
PubChem CID: 2539487
Max Phase: Preclinical
Molecular Formula: C18H17N3O2S
Molecular Weight: 339.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1ccccc1OCC(=O)Nc1nc(-c2cccnc2)cs1
Standard InChI: InChI=1S/C18H17N3O2S/c1-2-13-6-3-4-8-16(13)23-11-17(22)21-18-20-15(12-24-18)14-7-5-9-19-10-14/h3-10,12H,2,11H2,1H3,(H,20,21,22)
Standard InChI Key: KEOSSASXNJTLHN-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: 339.42 | Molecular Weight (Monoisotopic): 339.1041 | AlogP: 3.79 | #Rotatable Bonds: 6 |
| Polar Surface Area: 64.11 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.66 | CX Basic pKa: 4.22 | CX LogP: 3.84 | CX LogD: 3.67 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.74 | Np Likeness Score: -2.29 |
| 1. PubChem BioAssay data set, |
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