ID: ALA5289147
Chembl Id: CHEMBL5289147
Max Phase: Preclinical
Molecular Formula: C12H22N6O8
Molecular Weight: 378.34
Associated Items:
Canonical SMILES: C[C@H](O)[C@@H](N)C(=O)NNC(=O)[C@@H](CC(N)=O)NC(=O)N[C@H](CO)C(=O)O
Standard InChI: InChI=1S/C12H22N6O8/c1-4(20)8(14)10(23)18-17-9(22)5(2-7(13)21)15-12(26)16-6(3-19)11(24)25/h4-6,8,19-20H,2-3,14H2,1H3,(H2,13,21)(H,17,22)(H,18,23)(H,24,25)(H2,15,16,26)/t4-,5+,6+,8+/m0/s1
Standard InChI Key: FKJKTVOPJBTSNZ-LENIQADQSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 378.34 | Molecular Weight (Monoisotopic): 378.1499 | AlogP: -5.17 | #Rotatable Bonds: 9 |
| Polar Surface Area: 246.20 | Molecular Species: ACID | HBA: 8 | HBD: 9 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.47 | CX Basic pKa: 7.48 | CX LogP: -7.97 | CX LogD: -8.20 |
| Aromatic Rings: ┄ | Heavy Atoms: 26 | QED Weighted: 0.17 | Np Likeness Score: -0.05 |
| 1. Lin X, Lu X, Luo G, Xiang H.. (2020) Progress in PD-1/PD-L1 pathway inhibitors: From biomacromolecules to small molecules., 186 [PMID:31761384] [10.1016/j.ejmech.2019.111876] |
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