ID: ALA4538686
Chembl Id: CHEMBL4538686
PubChem CID: 155549479
Max Phase: Preclinical
Molecular Formula: C17H29N7O10
Molecular Weight: 491.46
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[C@@H](O)[C@@H]1NC(=O)N[C@@H](C(N)=O)C(=O)NNC(=O)[C@@H](CO)NC(=O)COCCOCCNC1=O
Standard InChI: InChI=1S/C17H29N7O10/c1-8(26)11-15(30)19-2-3-33-4-5-34-7-10(27)20-9(6-25)14(29)23-24-16(31)12(13(18)28)22-17(32)21-11/h8-9,11-12,25-26H,2-7H2,1H3,(H2,18,28)(H,19,30)(H,20,27)(H,23,29)(H,24,31)(H2,21,22,32)/t8-,9-,11+,12+/m1/s1
Standard InChI Key: MBQGVYZAKBLCAQ-LSKIRQOJSA-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: Unknown | 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: 491.46 | Molecular Weight (Monoisotopic): 491.1976 | AlogP: -6.32 | #Rotatable Bonds: 3 |
| Polar Surface Area: 259.54 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 9 |
| #RO5 Violations: 1 | HBA (Lipinski): 17 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.80 | CX Basic pKa: ┄ | CX LogP: -6.79 | CX LogD: -6.79 |
| Aromatic Rings: ┄ | Heavy Atoms: 34 | QED Weighted: 0.17 | Np Likeness Score: 0.71 |
| 1. Wang T, Wu X, Guo C, Zhang K, Xu J, Li Z, Jiang S.. (2019) Development of Inhibitors of the Programmed Cell Death-1/Programmed Cell Death-Ligand 1 Signaling Pathway., 62 (4): [PMID:30247903] [10.1021/acs.jmedchem.8b00990] |
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