ID: ALA1555935
Chembl Id: CHEMBL1555935
PubChem CID: 135438323
Max Phase: Preclinical
Molecular Formula: C18H19FN4S
Molecular Weight: 342.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(C2=NN=C(NC3CC3)SC2)c(C)n1-c1ccccc1F
Standard InChI: InChI=1S/C18H19FN4S/c1-11-9-14(12(2)23(11)17-6-4-3-5-15(17)19)16-10-24-18(22-21-16)20-13-7-8-13/h3-6,9,13H,7-8,10H2,1-2H3,(H,20,22)
Standard InChI Key: XYQOHLSKJGPUEZ-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: 342.44 | Molecular Weight (Monoisotopic): 342.1314 | AlogP: 3.79 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.68 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.15 | CX LogP: 3.64 | CX LogD: 3.64 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.92 | Np Likeness Score: -1.99 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
Source(1):
