ID: ALA1494013
Chembl Id: CHEMBL1494013
PubChem CID: 7711621
Max Phase: Preclinical
Molecular Formula: C15H18N4O5S
Molecular Weight: 366.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)Nc1ccc(S(=O)(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1
Standard InChI: InChI=1S/C15H18N4O5S/c1-10(20)17-11-4-6-13(7-5-11)25(23,24)16-9-12-8-14(21)19(3)15(22)18(12)2/h4-8,16H,9H2,1-3H3,(H,17,20)
Standard InChI Key: APGGNUNZWQEHQW-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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| Molecular Weight: 366.40 | Molecular Weight (Monoisotopic): 366.0998 | AlogP: -0.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 119.27 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.21 | CX Basic pKa: ┄ | CX LogP: -0.69 | CX LogD: -0.69 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.74 | Np Likeness Score: -1.56 |
| 1. PubChem BioAssay data set, |
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