| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4435789
Max Phase: Preclinical
Molecular Formula: C23H23N3O6S
Molecular Weight: 469.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(=O)n([C@@H](C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)n1
Standard InChI: InChI=1S/C23H23N3O6S/c1-14(2)16-5-8-18(9-6-16)33(29,30)25-23(28)22(26-21(27)11-4-15(3)24-26)17-7-10-19-20(12-17)32-13-31-19/h4-12,14,22H,13H2,1-3H3,(H,25,28)/t22-/m1/s1
Standard InChI Key: LUQZWCBOERIKEO-JOCHJYFZSA-N
Associated Targets(Human)
EDNRA Tclin Endothelin receptor ET-A (5008 Activities)
EDNRB Tclin Endothelin receptor ET-B (1928 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: Unknown | 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 |
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Properties
| Molecular Weight: 469.52 | Molecular Weight (Monoisotopic): 469.1308 | AlogP: 2.50 | #Rotatable Bonds: 6 |
| Polar Surface Area: 116.59 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.96 | CX Basic pKa: | CX LogP: 3.00 | CX LogD: 2.06 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.59 | Np Likeness Score: -0.93 |
References
| 1. Boss C, Bolli MH, Gatfield J.. (2016) From bosentan (Tracleer®) to macitentan (Opsumit®): The medicinal chemistry perspective., 26 (15): [PMID:27321813] [10.1016/j.bmcl.2016.06.014] |
Source
Source(1):