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ID: ALA5196220
Chembl Id: CHEMBL5196220
PubChem CID: 156612905
Max Phase: Preclinical
Molecular Formula: C21H32N6O7
Molecular Weight: 480.52
Associated Items:
Canonical SMILES: O=[N+]([O-])c1cc(-n2ccnn2)ccc1NCCCCCCN[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C21H32N6O7/c28-13-21(32)12-16(18(29)19(30)20(21)31)23-8-4-2-1-3-7-22-15-6-5-14(11-17(15)27(33)34)26-10-9-24-25-26/h5-6,9-11,16,18-20,22-23,28-32H,1-4,7-8,12-13H2/t16-,18-,19+,20-,21-/m0/s1
Standard InChI Key: XQDBSGWKEMRNGZ-RQUKQETFSA-N
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Natural Product: No | 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: 480.52 | Molecular Weight (Monoisotopic): 480.2332 | AlogP: -0.68 | #Rotatable Bonds: 12 |
Polar Surface Area: 199.06 | Molecular Species: BASE | HBA: 12 | HBD: 7 |
#RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 12.46 | CX Basic pKa: 8.86 | CX LogP: -0.50 | CX LogD: -1.97 |
Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.12 | Np Likeness Score: -0.27 |
1. Karade SS, Hill ML, Kiappes JL, Manne R, Aakula B, Zitzmann N, Warfield KL, Treston AM, Mariuzza RA.. (2021) N-Substituted Valiolamine Derivatives as Potent Inhibitors of Endoplasmic Reticulum α-Glucosidases I and II with Antiviral Activity., 64 (24.0): [PMID:34870992] [10.1021/acs.jmedchem.1c01377] |
Source(1):