ID: ALA1503639
Chembl Id: CHEMBL1503639
PubChem CID: 645027
Max Phase: Preclinical
Molecular Formula: C17H17N3OS2
Molecular Weight: 343.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1c(C(=O)NC2CCCC2)sc2nc(-c3cccs3)ccc12
Standard InChI: InChI=1S/C17H17N3OS2/c18-14-11-7-8-12(13-6-3-9-22-13)20-17(11)23-15(14)16(21)19-10-4-1-2-5-10/h3,6-10H,1-2,4-5,18H2,(H,19,21)
Standard InChI Key: HTUWAYYTRCAGAL-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: 343.48 | Molecular Weight (Monoisotopic): 343.0813 | AlogP: 4.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.19 | CX LogD: 4.19 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.75 | Np Likeness Score: -2.17 |
| 1. PubChem BioAssay data set, |
Source(1):
