| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4453721
Max Phase: Preclinical
Molecular Formula: C18H15BrClN3O2S
Molecular Weight: 452.76
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=NC(c2cn(S(=O)(=O)c3ccc(Cl)cc3)c3ccc(Br)cc23)CN1
Standard InChI: InChI=1S/C18H15BrClN3O2S/c1-11-21-9-17(22-11)16-10-23(18-7-2-12(19)8-15(16)18)26(24,25)14-5-3-13(20)4-6-14/h2-8,10,17H,9H2,1H3,(H,21,22)
Standard InChI Key: JKXYSINGHQEIJI-UHFFFAOYSA-N
Associated Targets(Human)
Kallikrein 7 657 Activities
Associated Targets(non-human)
Kallikrein-7 46 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 452.76 | Molecular Weight (Monoisotopic): 450.9757 | AlogP: 4.36 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.46 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.74 | CX LogP: 3.55 | CX LogD: 1.48 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.64 | Np Likeness Score: -0.88 |
References
| 1. Murafuji H, Muto T, Goto M, Imajo S, Sugawara H, Oyama Y, Minamitsuji Y, Miyazaki S, Murai K, Fujioka H.. (2019) Discovery and structure-activity relationship of imidazolinylindole derivatives as kallikrein 7 inhibitors., 29 (2): [PMID:30522951] [10.1016/j.bmcl.2018.11.011] |
Source
Source(1):