| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3922841
Max Phase: Preclinical
Molecular Formula: C35H38N4O4
Molecular Weight: 578.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(C[C@@H](NC(=O)c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1
Standard InChI: InChI=1S/C35H38N4O4/c1-2-43-30-19-17-26(18-20-30)22-32(38-33(40)29-11-7-4-8-12-29)35(42)39-31(21-25-9-5-3-6-10-25)34(41)37-24-28-15-13-27(23-36)14-16-28/h3-20,31-32H,2,21-24,36H2,1H3,(H,37,41)(H,38,40)(H,39,42)/t31-,32+/m0/s1
Standard InChI Key: UCIXIQRCAGGOJY-AJQTZOPKSA-N
Associated Targets(Human)
KLKB1 Tclin Plasma kallikrein (2047 Activities)
KLK1 Tchem Kallikrein 1 (594 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
F2 Tclin Thrombin (11687 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PRSS1 Tclin Trypsin I (2306 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PLG Tclin Plasminogen (2339 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
F10 Tclin Coagulation factor X (9693 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
F12 Tchem Coagulation factor XII (1450 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PRSS1 Tclin Trypsin (2137 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: Small molecule | 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: 578.71 | Molecular Weight (Monoisotopic): 578.2893 | AlogP: 3.93 | #Rotatable Bonds: 14 |
| Polar Surface Area: 122.55 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.27 | CX Basic pKa: 9.28 | CX LogP: 4.34 | CX LogD: 2.48 |
| Aromatic Rings: 4 | Heavy Atoms: 43 | QED Weighted: 0.18 | Np Likeness Score: -0.53 |
References
| 1. (2016) Benzylamine derivatives as inhibitors of plasma kallikrein, |
| 2. Xie Z, Li Z, Shao Y, Liao C.. (2020) Discovery and development of plasma kallikrein inhibitors for multiple diseases., 190 [PMID:32066009] [10.1016/j.ejmech.2020.112137] |
Source
Source(2):