ID: ALA1347831
Chembl Id: CHEMBL1347831
PubChem CID: 847035
Max Phase: Preclinical
Molecular Formula: C13H14N2OS2
Molecular Weight: 278.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Cc1cccs1)Nc1nc2c(s1)CCCC2
Standard InChI: InChI=1S/C13H14N2OS2/c16-12(8-9-4-3-7-17-9)15-13-14-10-5-1-2-6-11(10)18-13/h3-4,7H,1-2,5-6,8H2,(H,14,15,16)
Standard InChI Key: PYFYONWWATZIHY-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: 278.40 | Molecular Weight (Monoisotopic): 278.0548 | AlogP: 3.26 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.01 | CX Basic pKa: 0.18 | CX LogP: 3.76 | CX LogD: 3.67 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.94 | Np Likeness Score: -3.15 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
