| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5203212
Max Phase: Preclinical
Molecular Formula: C22H35F2N5O8
Molecular Weight: 535.55
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)C(F)(F)C(=O)NCC(=O)O)C(C)C
Standard InChI: InChI=1S/C22H35F2N5O8/c1-7-11(4)17(28-13(6)30)20(36)29-16(10(2)3)19(35)25-8-14(31)27-12(5)18(34)22(23,24)21(37)26-9-15(32)33/h10-12,16-17H,7-9H2,1-6H3,(H,25,35)(H,26,37)(H,27,31)(H,28,30)(H,29,36)(H,32,33)/t11-,12-,16-,17-/m0/s1
Standard InChI Key: MUYLBDGWVJEFLX-SYWGBEHUSA-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: 535.55 | Molecular Weight (Monoisotopic): 535.2454 | AlogP: -1.30 | #Rotatable Bonds: 15 |
| Polar Surface Area: 199.87 | Molecular Species: ACID | HBA: 7 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.56 | CX Basic pKa: | CX LogP: -0.83 | CX LogD: -4.20 |
| Aromatic Rings: 0 | Heavy Atoms: 37 | QED Weighted: 0.14 | Np Likeness Score: -0.36 |
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):