ID: ALA4796044
Chembl Id: CHEMBL4796044
PubChem CID: 155295787
Max Phase: Preclinical
Molecular Formula: C23H29Cl2N3O5S
Molecular Weight: 530.47
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ncc(Oc2c(Cl)cc(NC(=O)CC3CCN(S(C)(=O)=O)CC3)cc2Cl)cc1C(C)C
Standard InChI: InChI=1S/C23H29Cl2N3O5S/c1-14(2)18-12-17(13-26-23(18)32-3)33-22-19(24)10-16(11-20(22)25)27-21(29)9-15-5-7-28(8-6-15)34(4,30)31/h10-15H,5-9H2,1-4H3,(H,27,29)
Standard InChI Key: CMWKFXBFRJPOBS-UHFFFAOYSA-N
| 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: 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 530.47 | Molecular Weight (Monoisotopic): 529.1205 | AlogP: 5.31 | #Rotatable Bonds: 8 |
| Polar Surface Area: 97.83 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.94 | CX Basic pKa: 2.61 | CX LogP: 3.78 | CX LogD: 3.78 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.50 | Np Likeness Score: -1.46 |
| 1. Ruan Z,Park PK,Wei D,Purandare A,Wan H,O'Malley D,Stachura S,Perez H,Cavallaro CL,Weigelt CA,Sack JS,Ruzanov M,Khan J,Gururajan M,Wong JJ,Huang Y,Yarde M,Li Z,Chen C,Sun H,Borowski V,Xie JH,Anthony M,Agler M,Fink BE,Harikrishnan LS. (2021) Substituted diaryl ether compounds as retinoic acid-related orphan Receptor-γt (RORγt) agonists., 35 [PMID:33422603] [10.1016/j.bmcl.2021.127778] |
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