| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5272983
Max Phase: Preclinical
Molecular Formula: C19H16F3N3O4S
Molecular Weight: 439.42
Associated Items:
Representations
Canonical SMILES: O=S(=O)(Nc1ncnc(OCCO)c1-c1ccccc1)c1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C19H16F3N3O4S/c20-19(21,22)14-6-8-15(9-7-14)30(27,28)25-17-16(13-4-2-1-3-5-13)18(24-12-23-17)29-11-10-26/h1-9,12,26H,10-11H2,(H,23,24,25)
Standard InChI Key: AYBGSDCWWQMMJY-UHFFFAOYSA-N
Associated Targets(Human)
EDNRA Tclin Endothelin receptor ET-A (5008 Activities)
EDNRB Tclin Endothelin receptor ET-B (1928 Activities)
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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 |
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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: 439.42 | Molecular Weight (Monoisotopic): 439.0814 | AlogP: 3.33 | #Rotatable Bonds: 7 |
| Polar Surface Area: 101.41 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.19 | CX Basic pKa: 3.36 | CX LogP: 3.40 | CX LogD: 2.62 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.59 | Np Likeness Score: -1.20 |
References
| 1. Zheng W, Wang Z, Jiang X, Zhao Q, Shen J.. (2020) Targeted Drugs for Treatment of Pulmonary Arterial Hypertension: Past, Present, and Future Perspectives., 63 (24.0): [PMID:33314936] [10.1021/acs.jmedchem.0c01093] |
Source
Source(1):