| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4528949
Max Phase: Preclinical
Molecular Formula: C19H17Cl2N3O2S
Molecular Weight: 422.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=NC(c2cn(S(=O)(=O)c3c(Cl)cccc3Cl)c3ccc(C)cc23)CN1
Standard InChI: InChI=1S/C19H17Cl2N3O2S/c1-11-6-7-18-13(8-11)14(17-9-22-12(2)23-17)10-24(18)27(25,26)19-15(20)4-3-5-16(19)21/h3-8,10,17H,9H2,1-2H3,(H,22,23)
Standard InChI Key: RYGUQNWAJDEGOO-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 |
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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: 422.34 | Molecular Weight (Monoisotopic): 421.0419 | AlogP: 4.56 | #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: 3.90 | CX LogD: 1.82 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.67 | Np Likeness Score: -0.71 |
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):