ID: ALA5194984
Chembl Id: CHEMBL5194984
PubChem CID: 153309836
Max Phase: Preclinical
Molecular Formula: C28H18NaO4PS2
Molecular Weight: 514.56
Associated Items:
Canonical SMILES: O=P([O-])(OC1=Cc2ccccc2Sc2ccccc21)OC1=Cc2ccccc2Sc2ccccc21.[Na+]
Standard InChI: InChI=1S/C28H19O4PS2.Na/c29-33(30,31-23-17-19-9-1-5-13-25(19)34-27-15-7-3-11-21(23)27)32-24-18-20-10-2-6-14-26(20)35-28-16-8-4-12-22(24)28;/h1-18H,(H,29,30);/q;+1/p-1
Standard InChI Key: YHPSLTOOUSTOBR-UHFFFAOYSA-M
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 514.56 | Molecular Weight (Monoisotopic): 514.0462 | AlogP: 8.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.76 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 0.85 | CX Basic pKa: ┄ | CX LogP: 7.26 | CX LogD: 4.89 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.28 | Np Likeness Score: 0.12 |
| 1. Chen LH, Zhang Q, Xiao YF, Fang YC, Xie X, Nan FJ.. (2022) Phosphodiesters as GPR84 Antagonists for the Treatment of Ulcerative Colitis., 65 (5.0): [PMID:35195005] [10.1021/acs.jmedchem.1c01813] |
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