| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA472349
Max Phase: Preclinical
Molecular Formula: C27H35BrO4S
Molecular Weight: 535.54
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): NSC-81395
Synonyms from Alternative Forms(1):
Canonical SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2CCOS(=O)(=O)c1ccc(Br)cc1
Standard InChI: InChI=1S/C27H35BrO4S/c1-26-15-12-25-23(9-3-19-17-21(29)11-14-27(19,25)2)24(26)10-4-18(26)13-16-32-33(30,31)22-7-5-20(28)6-8-22/h5-8,17-18,23-25H,3-4,9-16H2,1-2H3/t18-,23+,24+,25+,26-,27+/m1/s1
Standard InChI Key: VPDQEMNWBLLHQR-TUPOMVFISA-N
Associated Targets(non-human)
Rhodopsin 27 Activities
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: 535.54 | Molecular Weight (Monoisotopic): 534.1439 | AlogP: 6.69 | #Rotatable Bonds: 5 |
| Polar Surface Area: 60.44 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.71 | CX LogD: 6.71 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.39 | Np Likeness Score: 1.38 |
References
| 1. Taylor CM, Barda Y, Kisselev OG, Marshall GR.. (2008) Modulating G-protein coupled receptor/G-protein signal transduction by small molecules suggested by virtual screening., 51 (17): [PMID:18707087] [10.1021/jm800326q] |
Source
Source(1):