| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4776167
Max Phase: Preclinical
Molecular Formula: C31H28ClF2N5O3S
Molecular Weight: 624.11
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(F)ccc1Nc1c(C(=O)N2CCC(c3ccc(F)cc3)CC2)ncc(S(N)(=O)=NC(=O)c2ccccc2)c1Cl
Standard InChI: InChI=1S/C31H28ClF2N5O3S/c1-19-17-24(34)11-12-25(19)37-28-27(32)26(43(35,42)38-30(40)22-5-3-2-4-6-22)18-36-29(28)31(41)39-15-13-21(14-16-39)20-7-9-23(33)10-8-20/h2-12,17-18,21,37H,13-16H2,1H3,(H2,35,38,40,42)
Standard InChI Key: IUIMAPBJTLSSOW-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: 624.11 | Molecular Weight (Monoisotopic): 623.1569 | AlogP: 6.63 | #Rotatable Bonds: 6 |
| Polar Surface Area: 117.75 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.86 | CX LogD: 6.86 |
| Aromatic Rings: 4 | Heavy Atoms: 43 | QED Weighted: 0.25 | Np Likeness Score: -1.42 |
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):