| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4792862
Max Phase: Preclinical
Molecular Formula: C24H24ClF2N5O2S
Molecular Weight: 520.00
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(F)ccc1Nc1c(C(=O)N2CCC(c3ccc(F)cc3)CC2)ncc(S(=N)(N)=O)c1Cl
Standard InChI: InChI=1S/C24H24ClF2N5O2S/c1-14-12-18(27)6-7-19(14)31-22-21(25)20(35(28,29)34)13-30-23(22)24(33)32-10-8-16(9-11-32)15-2-4-17(26)5-3-15/h2-7,12-13,16,31H,8-11H2,1H3,(H3,28,29,34)
Standard InChI Key: VYFTZJLWNYFYDX-UHFFFAOYSA-N
Associated Targets(Human)
C-C chemokine receptor type 10 178 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: 520.00 | Molecular Weight (Monoisotopic): 519.1307 | AlogP: 5.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 112.17 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.47 | CX LogD: 5.47 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.42 | Np Likeness Score: -1.51 |
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):