Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4559129
Max Phase: Preclinical
Molecular Formula: C27H30N2O6S
Molecular Weight: 510.61
Molecule Type: Unknown
Associated Items:
ID: ALA4559129
Max Phase: Preclinical
Molecular Formula: C27H30N2O6S
Molecular Weight: 510.61
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCc1nc(C)ccc1O[C@@H](C(=O)NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2
Standard InChI: InChI=1S/C27H30N2O6S/c1-5-6-22-23(13-7-18(4)28-22)35-26(20-10-14-24-25(15-20)34-16-33-24)27(30)29-36(31,32)21-11-8-19(9-12-21)17(2)3/h7-15,17,26H,5-6,16H2,1-4H3,(H,29,30)/t26-/m1/s1
Standard InChI Key: KJNNBRVUQZDOET-AREMUKBSSA-N
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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: 510.61 | Molecular Weight (Monoisotopic): 510.1825 | AlogP: 4.82 | #Rotatable Bonds: 9 |
Polar Surface Area: 103.82 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
#RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 3.82 | CX Basic pKa: 5.97 | CX LogP: 3.35 | CX LogD: 4.12 |
Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.44 | Np Likeness Score: -0.68 |
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] |
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