| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3310822
Max Phase: Preclinical
Molecular Formula: C22H35F2N5O9
Molecular Weight: 551.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)C(F)(F)C(=O)NCC(=O)O)[C@@H](C)O
Standard InChI: InChI=1S/C22H35F2N5O9/c1-7-9(2)15(28-13(6)31)19(36)29-16(12(5)30)20(37)27-11(4)18(35)26-10(3)17(34)22(23,24)21(38)25-8-14(32)33/h9-12,15-16,30H,7-8H2,1-6H3,(H,25,38)(H,26,35)(H,27,37)(H,28,31)(H,29,36)(H,32,33)/t9-,10-,11-,12+,15-,16-/m0/s1
Standard InChI Key: AQGOQBYAZBTQQB-CVYVPXSGSA-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: Small molecule | 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: 551.54 | Molecular Weight (Monoisotopic): 551.2403 | AlogP: -2.18 | #Rotatable Bonds: 15 |
| Polar Surface Area: 220.10 | Molecular Species: ACID | HBA: 8 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.56 | CX Basic pKa: | CX LogP: -1.78 | CX LogD: -5.14 |
| Aromatic Rings: 0 | Heavy Atoms: 38 | QED Weighted: 0.11 | Np Likeness Score: -0.01 |
References
| 1. Giovani S, Penzo M, Brogi S, Brindisi M, Gemma S, Novellino E, Savini L, Blackman MJ, Campiani G, Butini S.. (2014) Rational design of the first difluorostatone-based PfSUB1 inhibitors., 24 (15): [PMID:24909083] [10.1016/j.bmcl.2014.05.044] |
| 2. 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):