| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3694268
Max Phase: Preclinical
Molecular Formula: C16H21N5O2
Molecular Weight: 315.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc(CC(C(=O)O)c2cn(C3CCNCC3)cn2)cn1
Standard InChI: InChI=1S/C16H21N5O2/c17-15-2-1-11(8-19-15)7-13(16(22)23)14-9-21(10-20-14)12-3-5-18-6-4-12/h1-2,8-10,12-13,18H,3-7H2,(H2,17,19)(H,22,23)
Standard InChI Key: ZPMPWZIJWOLMHZ-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: 315.38 | Molecular Weight (Monoisotopic): 315.1695 | AlogP: 1.20 | #Rotatable Bonds: 5 |
| Polar Surface Area: 106.06 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.48 | CX Basic pKa: 10.13 | CX LogP: -2.09 | CX LogD: -2.48 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.77 | Np Likeness Score: 0.02 |
References
| 1. (2014) Imidazole derivatives used as TAFIa inhibitors, |
Source
Source(1):