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ID: ALA3357209
Chembl Id: CHEMBL3357209
PubChem CID: 118722039
Max Phase: Preclinical
Molecular Formula: C18H33N3O5S
Molecular Weight: 403.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCS(=O)(=O)NC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
Standard InChI: InChI=1S/C18H33N3O5S/c1-5-8-9-27(24,25)21-18(23)13-10-15(19)17(20-12(4)22)16(11-13)26-14(6-2)7-3/h11,14-17H,5-10,19H2,1-4H3,(H,20,22)(H,21,23)/t15-,16+,17+/m0/s1
Standard InChI Key: FJQSAGQDEPZFSQ-GVDBMIGSSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 403.55 | Molecular Weight (Monoisotopic): 403.2141 | AlogP: 0.97 | #Rotatable Bonds: 10 |
Polar Surface Area: 127.59 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 3 |
#RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 4.06 | CX Basic pKa: 9.28 | CX LogP: -0.30 | CX LogD: -0.30 |
Aromatic Rings: ┄ | Heavy Atoms: 27 | QED Weighted: 0.50 | Np Likeness Score: 0.38 |
1. Hong BT, Chen CL, Fang JM, Tsai KC, Wang SY, Huang WI, Cheng YS, Wong CH.. (2014) Oseltamivir hydroxamate and acyl sulfonamide derivatives as influenza neuraminidase inhibitors., 22 (23): [PMID:25456388] [10.1016/j.bmc.2014.10.005] |
Source(1):