| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4205401
Max Phase: Preclinical
Molecular Formula: C12H20N6O6S
Molecular Weight: 376.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](O)[C@H](NC(=O)N[C@@H](CC(N)=O)c1nnc([C@@H](N)CO)s1)C(=O)O
Standard InChI: InChI=1S/C12H20N6O6S/c1-4(20)8(11(22)23)16-12(24)15-6(2-7(14)21)10-18-17-9(25-10)5(13)3-19/h4-6,8,19-20H,2-3,13H2,1H3,(H2,14,21)(H,22,23)(H2,15,16,24)/t4-,5-,6-,8-/m0/s1
Standard InChI Key: ZHZFEBZMBHOQIK-TYQACLPBSA-N
Associated Targets(Human)
Programmed cell death protein 1 14 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 376.40 | Molecular Weight (Monoisotopic): 376.1165 | AlogP: -2.42 | #Rotatable Bonds: 9 |
| Polar Surface Area: 213.78 | Molecular Species: ACID | HBA: 9 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.28 | CX Basic pKa: 6.84 | CX LogP: -6.35 | CX LogD: -6.93 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.24 | Np Likeness Score: -0.39 |
References
| 1. Toogood PL.. (2018) Small molecule immuno-oncology therapeutic agents., 28 (3): [PMID:29326017] [10.1016/j.bmcl.2017.12.044] |
Source
Source(1):