ID: ALA3931962
Chembl Id: CHEMBL3931962
PubChem CID: 71499201
Max Phase: Preclinical
Molecular Formula: C34H38N4O4S
Molecular Weight: 598.77
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1ccc(C[C@@H](NC(=O)c2sccc2C)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1
Standard InChI: InChI=1S/C34H38N4O4S/c1-3-42-28-15-13-25(14-16-28)20-30(38-34(41)31-23(2)17-18-43-31)33(40)37-29(19-24-7-5-4-6-8-24)32(39)36-22-27-11-9-26(21-35)10-12-27/h4-18,29-30H,3,19-22,35H2,1-2H3,(H,36,39)(H,37,40)(H,38,41)/t29-,30+/m0/s1
Standard InChI Key: HBWHYKRQSALKFK-XZWHSSHBSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 598.77 | Molecular Weight (Monoisotopic): 598.2614 | AlogP: 4.30 | #Rotatable Bonds: 14 |
| Polar Surface Area: 122.55 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.19 | CX Basic pKa: 9.28 | CX LogP: 4.76 | CX LogD: 2.91 |
| Aromatic Rings: 4 | Heavy Atoms: 43 | QED Weighted: 0.17 | Np Likeness Score: -0.89 |
| 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(2):
