ID: ALA1466844
Chembl Id: CHEMBL1466844
PubChem CID: 4559429
Max Phase: Preclinical
Molecular Formula: C18H15FN4OS
Molecular Weight: 354.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCn1c(O)c(N=NC(S)=Nc2ccccc2F)c2ccccc21
Standard InChI: InChI=1S/C18H15FN4OS/c1-2-11-23-15-10-6-3-7-12(15)16(17(23)24)21-22-18(25)20-14-9-5-4-8-13(14)19/h2-10,24H,1,11H2,(H,20,25)
Standard InChI Key: DCQPEFSXZNSWHI-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: 354.41 | Molecular Weight (Monoisotopic): 354.0951 | AlogP: 5.37 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.24 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.85 | CX Basic pKa: ┄ | CX LogP: 5.80 | CX LogD: 4.79 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.21 | Np Likeness Score: -1.07 |
| 1. PubChem BioAssay data set, |
Source(1):
