| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5180663
Max Phase: Preclinical
Molecular Formula: C36H33ClN2O7
Molecular Weight: 641.12
Associated Items:
Representations
Canonical SMILES: Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3C[C@@H](O)C[C@H]3C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
Standard InChI: InChI=1S/C36H33ClN2O7/c1-22-26(6-3-7-29(22)25-8-9-32-35(14-25)44-11-10-43-32)21-46-34-16-33(45-20-24-5-2-4-23(12-24)17-38)27(13-30(34)37)18-39-19-28(40)15-31(39)36(41)42/h2-9,12-14,16,28,31,40H,10-11,15,18-21H2,1H3,(H,41,42)/t28-,31-/m0/s1
Standard InChI Key: QBXVXKRWOVBUDB-IZEXYCQBSA-N
Associated Targets(Human)
T-cell line (174 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: 641.12 | Molecular Weight (Monoisotopic): 640.1976 | AlogP: 6.14 | #Rotatable Bonds: 10 |
| Polar Surface Area: 121.48 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.49 | CX Basic pKa: 5.82 | CX LogP: 3.88 | CX LogD: 2.77 |
| Aromatic Rings: 4 | Heavy Atoms: 46 | QED Weighted: 0.21 | Np Likeness Score: -0.76 |
References
| 1. Zhang M, Liu J, Wang Y, Wang P, Morris-Natschke S, Lee KH.. (2022) Molecular hybridization used to design and synthesize neo-tanshinlactone derivatives as PD-1/PD-L1 inhibitors., 54 [PMID:34954618] [10.1016/j.bmc.2021.116579] |
Source
Source(1):