| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5188300
Max Phase: Preclinical
Molecular Formula: C27H36N8O8S
Molecular Weight: 632.70
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)OC[C@@H]1C[C@@H](n2nnc3c(N[C@H]4CC5(CCN(C(=O)OC(CO)CO)CC5)c5ccccc54)ncnc32)C[C@@H]1O
Standard InChI: InChI=1S/C27H36N8O8S/c28-44(40,41)42-14-16-9-17(10-22(16)38)35-25-23(32-33-35)24(29-15-30-25)31-21-11-27(20-4-2-1-3-19(20)21)5-7-34(8-6-27)26(39)43-18(12-36)13-37/h1-4,15-18,21-22,36-38H,5-14H2,(H2,28,40,41)(H,29,30,31)/t16-,17+,21-,22-/m0/s1
Standard InChI Key: UBPMFDHRGACICG-YVCBRDFCSA-N
Associated Targets(Human)
NEDD8 activating enzyme 447 Activities
Molecule Features
| 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 |
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: 632.70 | Molecular Weight (Monoisotopic): 632.2377 | AlogP: 0.13 | #Rotatable Bonds: 9 |
| Polar Surface Area: 228.14 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.40 | CX Basic pKa: 0.88 | CX LogP: -1.09 | CX LogD: -1.09 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.21 | Np Likeness Score: -0.11 |
References
| 1. Xiong C, Zhou L, Tan J, Song S, Bao X, Zhang N, Ding H, Zhao J, He JX, Miao ZH, Zhang A.. (2021) Development of Potent NEDD8-Activating Enzyme Inhibitors Bearing a Pyrimidotriazole Scaffold., 64 (9.0): [PMID:33857374] [10.1021/acs.jmedchem.1c00242] |
Source
Source(1):