ID: ALA3190607
Chembl Id: CHEMBL3190607
PubChem CID: 9670310
Max Phase: Preclinical
Molecular Formula: C20H17N5O2S2
Molecular Weight: 423.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NS(=O)(=O)c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2cccs2)cc1
Standard InChI: InChI=1S/C20H17N5O2S2/c21-29(26,27)18-10-8-16(9-11-18)23-22-13-15-14-25(17-5-2-1-3-6-17)24-20(15)19-7-4-12-28-19/h1-14,23H,(H2,21,26,27)/b22-13+
Standard InChI Key: FIUOGNMGXXVDTP-LPYMAVHISA-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: 423.52 | Molecular Weight (Monoisotopic): 423.0824 | AlogP: 3.69 | #Rotatable Bonds: 6 |
| Polar Surface Area: 102.37 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.68 | CX Basic pKa: 2.32 | CX LogP: 4.30 | CX LogD: 4.30 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.36 | Np Likeness Score: -2.45 |
| 1. PubChem BioAssay data set, |
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