| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4742094
Max Phase: Preclinical
Molecular Formula: C27H29ClF2N6O3S
Molecular Weight: 591.08
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCNC(=O)N=S(N)(=O)c1cnc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c(Nc2ccc(F)cc2C)c1Cl
Standard InChI: InChI=1S/C27H29ClF2N6O3S/c1-3-32-27(38)35-40(31,39)22-15-33-25(24(23(22)28)34-21-9-8-20(30)14-16(21)2)26(37)36-12-10-18(11-13-36)17-4-6-19(29)7-5-17/h4-9,14-15,18,34H,3,10-13H2,1-2H3,(H3,31,32,35,38,39)
Standard InChI Key: NTOFCNYYLDADDJ-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: 591.08 | Molecular Weight (Monoisotopic): 590.1678 | AlogP: 5.52 | #Rotatable Bonds: 6 |
| Polar Surface Area: 129.78 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.16 | CX Basic pKa: | CX LogP: 5.26 | CX LogD: 5.26 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.35 | Np Likeness Score: -1.46 |
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):