| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5172494
Max Phase: Preclinical
Molecular Formula: C20H14Br2ClN5
Molecular Weight: 519.63
Associated Items:
Representations
Canonical SMILES: Nc1cc2nc(Nc3ccc(Br)cc3)c(Nc3ccc(Br)cc3)nc2cc1Cl
Standard InChI: InChI=1S/C20H14Br2ClN5/c21-11-1-5-13(6-2-11)25-19-20(26-14-7-3-12(22)4-8-14)28-18-10-16(24)15(23)9-17(18)27-19/h1-10H,24H2,(H,25,27)(H,26,28)
Standard InChI Key: VNUZCIIEZWXTNE-UHFFFAOYSA-N
Associated Targets(non-human)
SUB1 Subtilisin-like protease (110 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 519.63 | Molecular Weight (Monoisotopic): 516.9304 | AlogP: 6.88 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 3.16 | CX LogP: 6.68 | CX LogD: 6.68 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.26 | Np Likeness Score: -1.01 |
References
| 1. Lidumniece E, Withers-Martinez C, Hackett F, Blackman MJ, Jirgensons A.. (2022) Subtilisin-like Serine Protease 1 (SUB1) as an Emerging Antimalarial Drug Target: Current Achievements in Inhibitor Discovery., 65 (19.0): [PMID:36137276] [10.1021/acs.jmedchem.2c01093] |
Source
Source(1):