ID: ALA1335918
Chembl Id: CHEMBL1335918
PubChem CID: 4022518
Max Phase: Preclinical
Molecular Formula: C17H20FN5O3S
Molecular Weight: 393.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNC(=O)NC(=O)CSc1nnc(-c2ccc(F)cc2)n1CC1CCCO1
Standard InChI: InChI=1S/C17H20FN5O3S/c1-19-16(25)20-14(24)10-27-17-22-21-15(11-4-6-12(18)7-5-11)23(17)9-13-3-2-8-26-13/h4-7,13H,2-3,8-10H2,1H3,(H2,19,20,24,25)
Standard InChI Key: VWKVGZWLISSUNC-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: 393.44 | Molecular Weight (Monoisotopic): 393.1271 | AlogP: 1.81 | #Rotatable Bonds: 6 |
| Polar Surface Area: 98.14 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.65 | CX Basic pKa: 1.34 | CX LogP: 1.25 | CX LogD: 1.25 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.73 | Np Likeness Score: -2.41 |
| 1. PubChem BioAssay data set, |
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