ID: ALA1407201
Chembl Id: CHEMBL1407201
PubChem CID: 3241885
Max Phase: Preclinical
Molecular Formula: C19H15FN4O3S
Molecular Weight: 398.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2nc(NC(=O)CCc3nc(-c4ccccc4F)no3)sc2c1
Standard InChI: InChI=1S/C19H15FN4O3S/c1-26-11-6-7-14-15(10-11)28-19(21-14)22-16(25)8-9-17-23-18(24-27-17)12-4-2-3-5-13(12)20/h2-7,10H,8-9H2,1H3,(H,21,22,25)
Standard InChI Key: AVUHWJQQTKZRSW-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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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 398.42 | Molecular Weight (Monoisotopic): 398.0849 | AlogP: 4.07 | #Rotatable Bonds: 6 |
| Polar Surface Area: 90.14 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.94 | CX Basic pKa: ┄ | CX LogP: 4.37 | CX LogD: 4.27 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.53 | Np Likeness Score: -2.63 |
| 1. PubChem BioAssay data set, |
Source(1):
