| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4749821
Max Phase: Preclinical
Molecular Formula: C18H13BrN2O2S
Molecular Weight: 401.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1CSC(c2ccc3cccc(O)c3n2)N1c1ccc(Br)cc1
Standard InChI: InChI=1S/C18H13BrN2O2S/c19-12-5-7-13(8-6-12)21-16(23)10-24-18(21)14-9-4-11-2-1-3-15(22)17(11)20-14/h1-9,18,22H,10H2
Standard InChI Key: SCJSCUHIDUCBCG-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: 401.29 | Molecular Weight (Monoisotopic): 399.9881 | AlogP: 4.48 | #Rotatable Bonds: 2 |
| Polar Surface Area: 53.43 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.30 | CX Basic pKa: 3.46 | CX LogP: 4.04 | CX LogD: 4.03 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.69 | Np Likeness Score: -0.79 |
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):