| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4642954
Max Phase: Preclinical
Molecular Formula: C22H28BrClN3O10P
Molecular Weight: 640.81
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COCC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](Cl)(Br)[C@@H]1O)Oc1ccccc1
Standard InChI: InChI=1S/C22H28BrClN3O10P/c1-13(11-33-3)35-19(30)14(2)26-38(32,37-15-7-5-4-6-8-15)34-12-16-18(29)22(23,24)20(36-16)27-10-9-17(28)25-21(27)31/h4-10,13-14,16,18,20,29H,11-12H2,1-3H3,(H,26,32)(H,25,28,31)/t13?,14-,16+,18+,20+,22-,38?/m0/s1
Standard InChI Key: TZQHRVVWTLCDGG-WEMGFATFSA-N
Associated Targets(non-human)
Hepatitis C virus NS5B RNA-dependent RNA polymerase 3026 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 640.81 | Molecular Weight (Monoisotopic): 639.0384 | AlogP: 1.88 | #Rotatable Bonds: 12 |
| Polar Surface Area: 167.41 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.74 | CX Basic pKa: | CX LogP: 2.23 | CX LogD: 2.23 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.18 | Np Likeness Score: 0.30 |
References
| 1. Randolph JT, Li T, Chris Krueger A, Heyman HR, Chen HJ, Bow DAJ, Van Handel C, Peterkin V, Carr RA, Stolarik D, Dekhtyar T, Irvin M, Krishnan P, Wagner R, DeGoey DA.. (2020) Discovery of 2-aminoisobutyric acid ethyl ester (AIBEE) phosphoramidate prodrugs for delivering nucleoside HCV NS5B polymerase inhibitors., 30 (7): [PMID:32046903] [10.1016/j.bmcl.2020.126986] |
Source
Source(1):