| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5173903
Max Phase: Preclinical
Molecular Formula: C18H28N6O8
Molecular Weight: 456.46
Associated Items:
Representations
Canonical SMILES: C[C@@H](O)[C@H](NC(=O)C1(C(=O)N[C@@H](CC(N)=O)c2nc([C@H](N)CO)no2)CCCC1)C(=O)O
Standard InChI: InChI=1S/C18H28N6O8/c1-8(26)12(15(28)29)22-17(31)18(4-2-3-5-18)16(30)21-10(6-11(20)27)14-23-13(24-32-14)9(19)7-25/h8-10,12,25-26H,2-7,19H2,1H3,(H2,20,27)(H,21,30)(H,22,31)(H,28,29)/t8-,9-,10+,12+/m1/s1
Standard InChI Key: KTKPRTUDYRHCNA-SVDPJWKOSA-N
Associated Targets(Human)
Programmed cell death protein 1/Programmed cell death 1 ligand 1 1367 Activities
V-type immunoglobulin domain-containing suppressor of T-cell activation 14 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 456.46 | Molecular Weight (Monoisotopic): 456.1969 | AlogP: -2.39 | #Rotatable Bonds: 11 |
| Polar Surface Area: 243.99 | Molecular Species: ACID | HBA: 10 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.98 | CX Basic pKa: 6.97 | CX LogP: -5.11 | CX LogD: -5.58 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.17 | Np Likeness Score: -0.29 |
References
| 1. Zheng S, Zhang K, Zhang X, Xiao Y, Wang T, Jiang S.. (2022) Development of Inhibitors Targeting the V-Domain Ig Suppressor of T Cell Activation Signal Pathway., 65 (18.0): [PMID:36083840] [10.1021/acs.jmedchem.2c00803] |
Source
Source(1):