| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4741746
Max Phase: Preclinical
Molecular Formula: C21H20N2O5S
Molecular Weight: 412.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(N2C(=O)CSC2c2ccc3cccc(O)c3n2)cc(OC)c1OC
Standard InChI: InChI=1S/C21H20N2O5S/c1-26-16-9-13(10-17(27-2)20(16)28-3)23-18(25)11-29-21(23)14-8-7-12-5-4-6-15(24)19(12)22-14/h4-10,21,24H,11H2,1-3H3
Standard InChI Key: BRPXTEUGCODSGQ-UHFFFAOYSA-N
Associated Targets(Human)
Methionine aminopeptidase 1 614 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: 412.47 | Molecular Weight (Monoisotopic): 412.1093 | AlogP: 3.74 | #Rotatable Bonds: 5 |
| Polar Surface Area: 81.12 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.30 | CX Basic pKa: 3.46 | CX LogP: 2.79 | CX LogD: 2.79 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.68 | Np Likeness Score: -0.41 |
References
| 1. Bhat SY,Jagruthi P,Srinivas A,Arifuddin M,Qureshi IA. (2020) Synthesis and characterization of quinoline-carbaldehyde derivatives as novel inhibitors for leishmanial methionine aminopeptidase 1., 186 [PMID:31759728] [10.1016/j.ejmech.2019.111860] |
Source
Source(1):