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ID: ALA3144846
Max Phase: Preclinical
Molecular Formula: C20H20N2O4
Molecular Weight: 352.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(Cn2[nH]c(C)c(Cc3ccc4c(c3)OCO4)c2=O)c1
Standard InChI: InChI=1S/C20H20N2O4/c1-13-17(9-14-6-7-18-19(10-14)26-12-25-18)20(23)22(21-13)11-15-4-3-5-16(8-15)24-2/h3-8,10,21H,9,11-12H2,1-2H3
Standard InChI Key: LAJWRJPIATZTIV-UHFFFAOYSA-N
Associated Targets(non-human)
Endothelin receptor ET-A 1158 Activities
Endothelin receptor ET-B 454 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 352.39 | Molecular Weight (Monoisotopic): 352.1423 | AlogP: 2.86 | #Rotatable Bonds: 5 |
| Polar Surface Area: 65.48 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.93 | CX Basic pKa: | CX LogP: 2.78 | CX LogD: 2.26 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.77 | Np Likeness Score: -0.50 |
References
| 1. Zhang J, Didierlaurent S, Fortin M, Lefrançois D, Uridat E, Vevert JP.. (2000) Nonpeptide endothelin antagonists: from lower affinity pyrazol-5-ols to higher affinity pyrazole-5-carboxylic acids., 10 (12): [PMID:10890162] [10.1016/s0960-894x(00)00232-8] |
Source
Source(1):