ID: ALA1537920
Chembl Id: CHEMBL1537920
PubChem CID: 778341
Max Phase: Preclinical
Molecular Formula: C15H12N4O2S2
Molecular Weight: 344.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: S=C(NCc1ccc2c(c1)OCO2)Nc1ccc2nsnc2c1
Standard InChI: InChI=1S/C15H12N4O2S2/c22-15(17-10-2-3-11-12(6-10)19-23-18-11)16-7-9-1-4-13-14(5-9)21-8-20-13/h1-6H,7-8H2,(H2,16,17,22)
Standard InChI Key: GSCBKQRAURNVKC-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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Molecular Weight: 344.42 | Molecular Weight (Monoisotopic): 344.0402 | AlogP: 2.91 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.30 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.40 | CX Basic pKa: ┄ | CX LogP: 3.48 | CX LogD: 3.48 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.71 | Np Likeness Score: -1.93 |
| 1. PubChem BioAssay data set, |
| 2. Titko T, Perekhoda L, Drapak I, Tsapko Y.. (2020) Modern trends in diuretics development., 208 [PMID:33007663] [10.1016/j.ejmech.2020.112855] |
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