| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3694276
Max Phase: Preclinical
Molecular Formula: C27H33N5O3
Molecular Weight: 475.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc(CC(C(=O)O)c2cn(CCC3CCN(C(=O)CCc4ccccc4)CC3)cn2)cn1
Standard InChI: InChI=1S/C27H33N5O3/c28-25-8-6-22(17-29-25)16-23(27(34)35)24-18-31(19-30-24)13-10-21-11-14-32(15-12-21)26(33)9-7-20-4-2-1-3-5-20/h1-6,8,17-19,21,23H,7,9-16H2,(H2,28,29)(H,34,35)
Standard InChI Key: XYEGDLRCNCXMHF-UHFFFAOYSA-N
Associated Targets(Human)
Carboxypeptidase B 100 Activities
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: 475.59 | Molecular Weight (Monoisotopic): 475.2583 | AlogP: 3.53 | #Rotatable Bonds: 10 |
| Polar Surface Area: 114.34 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.69 | CX Basic pKa: 7.65 | CX LogP: 1.31 | CX LogD: 1.23 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.46 | Np Likeness Score: -0.35 |
References
| 1. (2014) Imidazole derivatives used as TAFIa inhibitors, |
Source
Source(1):