| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4568227
Max Phase: Preclinical
Molecular Formula: C17H18N2O2S
Molecular Weight: 314.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCCc1cccs1)C1CCN(c2ccccc2)C1=O
Standard InChI: InChI=1S/C17H18N2O2S/c20-16(18-10-8-14-7-4-12-22-14)15-9-11-19(17(15)21)13-5-2-1-3-6-13/h1-7,12,15H,8-11H2,(H,18,20)
Standard InChI Key: NUHVNPAAEPGUFR-UHFFFAOYSA-N
Associated Targets(Human)
Methionine aminopeptidase 2 1512 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: 314.41 | Molecular Weight (Monoisotopic): 314.1089 | AlogP: 2.46 | #Rotatable Bonds: 5 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.38 | CX LogD: 2.38 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.86 | Np Likeness Score: -2.17 |
References
| 1. Heinrich T, Seenisamy J, Blume B, Bomke J, Calderini M, Eckert U, Friese-Hamim M, Kohl R, Lehmann M, Leuthner B, Musil D, Rohdich F, Zenke FT.. (2019) Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors., 62 (10): [PMID:30939017] [10.1021/acs.jmedchem.9b00041] |
Source
Source(1):