| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4758588
Max Phase: Preclinical
Molecular Formula: C20H18N2O4S
Molecular Weight: 382.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)cc(N2C(=O)CSC2c2ccc3cccc(O)c3n2)c1
Standard InChI: InChI=1S/C20H18N2O4S/c1-25-14-8-13(9-15(10-14)26-2)22-18(24)11-27-20(22)16-7-6-12-4-3-5-17(23)19(12)21-16/h3-10,20,23H,11H2,1-2H3
Standard InChI Key: BGUPICQZUCROIV-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: 382.44 | Molecular Weight (Monoisotopic): 382.0987 | AlogP: 3.74 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.89 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.30 | CX Basic pKa: 3.46 | CX LogP: 2.95 | CX LogD: 2.95 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.74 | Np Likeness Score: -0.57 |
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):