| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4538570
Max Phase: Preclinical
Molecular Formula: C29H29N5O4S3
Molecular Weight: 607.78
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2cc3ccccc3s2)nc1
Standard InChI: InChI=1S/C29H29N5O4S3/c1-29(2,3)20-9-11-22(12-10-20)41(35,36)34-26-25(24-15-19-7-5-6-8-23(19)40-24)27(33-18-32-26)37-13-14-38-28-30-16-21(39-4)17-31-28/h5-12,15-18H,13-14H2,1-4H3,(H,32,33,34)
Standard InChI Key: KZURRFQRQGCFPT-UHFFFAOYSA-N
Associated Targets(non-human)
Endothelin receptor ET-A 1158 Activities
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 |
|---|
Properties
| Molecular Weight: 607.78 | Molecular Weight (Monoisotopic): 607.1382 | AlogP: 6.43 | #Rotatable Bonds: 10 |
| Polar Surface Area: 116.19 | Molecular Species: ACID | HBA: 10 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.20 | CX Basic pKa: 3.13 | CX LogP: 6.66 | CX LogD: 5.88 |
| Aromatic Rings: 5 | Heavy Atoms: 41 | QED Weighted: 0.14 | Np Likeness Score: -1.45 |
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):