| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4591253
Max Phase: Preclinical
Molecular Formula: C16H21BrN6O3
Molecular Weight: 425.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)NCc1cn(-c2ccccc2Br)nn1)C(=O)NO
Standard InChI: InChI=1S/C16H21BrN6O3/c1-10(2)7-13(15(24)21-26)19-16(25)18-8-11-9-23(22-20-11)14-6-4-3-5-12(14)17/h3-6,9-10,13,26H,7-8H2,1-2H3,(H,21,24)(H2,18,19,25)/t13-/m0/s1
Standard InChI Key: IRCFSDBRSLBMMV-ZDUSSCGKSA-N
Associated Targets(non-human)
Aminopeptidase N 1645 Activities
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: 425.29 | Molecular Weight (Monoisotopic): 424.0859 | AlogP: 1.75 | #Rotatable Bonds: 7 |
| Polar Surface Area: 121.17 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.72 | CX Basic pKa: | CX LogP: 1.85 | CX LogD: 1.83 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.40 | Np Likeness Score: -1.47 |
References
| 1. Cao J, Zang J, Kong X, Zhao C, Chen T, Ran Y, Dong H, Xu W, Zhang Y.. (2019) Leucine ureido derivatives as aminopeptidase N inhibitors using click chemistry. Part II., 27 (6): [PMID:30737134] [10.1016/j.bmc.2019.01.041] |
Source
Source(1):