| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4567825
Max Phase: Preclinical
Molecular Formula: C19H18ClN3O2S
Molecular Weight: 387.89
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=NC(c2cn(S(=O)(=O)c3ccc(Cl)cc3)c3ccc(C)cc23)CN1
Standard InChI: InChI=1S/C19H18ClN3O2S/c1-12-3-8-19-16(9-12)17(18-10-21-13(2)22-18)11-23(19)26(24,25)15-6-4-14(20)5-7-15/h3-9,11,18H,10H2,1-2H3,(H,21,22)
Standard InChI Key: BQJJRGRORCURGQ-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: 387.89 | Molecular Weight (Monoisotopic): 387.0808 | AlogP: 3.90 | #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: 3.30 | CX LogD: 1.22 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.74 | Np Likeness Score: -0.89 |
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):