| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3248097
Max Phase: Preclinical
Molecular Formula: C30H42ClNO7S
Molecular Weight: 480.11
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)NCC(O)COc1c(C(C)(C)C)cc([S+]([O-])c2ccc(Cl)cc2)cc1C(C)(C)C.O=C(O)/C=C\C(=O)O
Standard InChI: InChI=1S/C26H38ClNO3S.C4H4O4/c1-17(2)28-15-19(29)16-31-24-22(25(3,4)5)13-21(14-23(24)26(6,7)8)32(30)20-11-9-18(27)10-12-20;5-3(6)1-2-4(7)8/h9-14,17,19,28-29H,15-16H2,1-8H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
Standard InChI Key: IVOHVSXXUSVQRV-BTJKTKAUSA-N
Associated Targets(Human)
Adrenergic receptor beta 1214 Activities
Associated Targets(non-human)
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 480.11 | Molecular Weight (Monoisotopic): 479.2261 | AlogP: 5.84 | #Rotatable Bonds: 8 |
| Polar Surface Area: 64.55 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.57 | CX LogP: 6.10 | CX LogD: 3.97 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.47 | Np Likeness Score: -0.31 |
References
| 1. Cox MT, Jaggers SE, Jones G.. (1978) Linked Aryl Aryloxypropanolamines as a new class of lipid catabolis agents., 21 (2): [PMID:621713] [10.1021/jm00200a008] |
Source
Source(1):