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ID: ALA5287926
Max Phase: Preclinical
Molecular Formula: C19H31NO6S
Molecular Weight: 401.53
Associated Items:
ID: ALA5287926
Max Phase: Preclinical
Molecular Formula: C19H31NO6S
Molecular Weight: 401.53
Associated Items:
Canonical SMILES: C[C@@H]1CC[C@H]2[C@@H](C)C(N3CCS(=O)(=O)CC3)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
Standard InChI: InChI=1S/C19H31NO6S/c1-12-4-5-15-13(2)16(20-8-10-27(21,22)11-9-20)23-17-19(15)14(12)6-7-18(3,24-17)25-26-19/h12-17H,4-11H2,1-3H3/t12-,13-,14+,15+,16?,17-,18+,19-/m1/s1
Standard InChI Key: FDMUNKXWYMSZIR-BYPUTIKFSA-N
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Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | 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: 401.53 | Molecular Weight (Monoisotopic): 401.1872 | AlogP: 1.92 | #Rotatable Bonds: 1 |
Polar Surface Area: 74.30 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 2.06 | CX LogP: 2.21 | CX LogD: 2.21 |
Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.62 | Np Likeness Score: 2.13 |
1. Sharma B, Singh P, Singh AK, Awasthi SK.. (2021) Advancement of chimeric hybrid drugs to cure malaria infection: An overview with special emphasis on endoperoxide pharmacophores., 219 [PMID:33989911] [10.1016/j.ejmech.2021.113408] |
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