| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4797263
Max Phase: Preclinical
Molecular Formula: C27H40O4S
Molecular Weight: 460.68
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)/C=C/S(=O)(=O)C(C)(C)C)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O
Standard InChI: InChI=1S/C27H40O4S/c1-18(13-15-32(30,31)26(3,4)5)23-11-12-24-20(8-7-14-27(23,24)6)9-10-21-16-22(28)17-25(29)19(21)2/h9-11,13,15,18,22,24-25,28-29H,2,7-8,12,14,16-17H2,1,3-6H3/b15-13+,20-9+,21-10-/t18-,22-,24+,25+,27-/m1/s1
Standard InChI Key: VNDXMPVNMHPPQQ-MCFPNGIOSA-N
Associated Targets(Human)
Cytochrome P450 24A1 161 Activities
Molecule Features
| 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 |
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: 460.68 | Molecular Weight (Monoisotopic): 460.2647 | AlogP: 5.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.33 | CX LogD: 3.33 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.55 | Np Likeness Score: 1.92 |
References
| 1. Mäder P,Kattner L. (2020) Sulfoximines as Rising Stars in Modern Drug Discovery? Current Status and Perspective on an Emerging Functional Group in Medicinal Chemistry., 63 (23.0): [PMID:32870008] [10.1021/acs.jmedchem.0c00960] |
Source
Source(1):