| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2023560
Max Phase: Preclinical
Molecular Formula: C24H36F3N7O5S
Molecular Weight: 591.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)C(F)(F)F)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1cnc[nH]1)C(N)=O
Standard InChI: InChI=1S/C24H36F3N7O5S/c1-13(2)9-17(33-23(39)24(25,26)27)20(36)31-15(6-8-40-3)22(38)34-7-4-5-18(34)21(37)32-16(19(28)35)10-14-11-29-12-30-14/h11-13,15-18H,4-10H2,1-3H3,(H2,28,35)(H,29,30)(H,31,36)(H,32,37)(H,33,39)/t15-,16-,17-,18-/m1/s1
Standard InChI Key: MEIDFYXKGOBTGS-BRSBDYLESA-N
Associated Targets(Human)
A-375 9258 Activities
HeLa 62764 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Acylamino-acid-releasing enzyme 14 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Acylamino-acid-releasing enzyme 8 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 591.66 | Molecular Weight (Monoisotopic): 591.2451 | AlogP: 0.24 | #Rotatable Bonds: 14 |
| Polar Surface Area: 179.38 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 7.31 | CX Basic pKa: 6.64 | CX LogP: -0.92 | CX LogD: -0.99 |
| Aromatic Rings: 1 | Heavy Atoms: 40 | QED Weighted: 0.21 | Np Likeness Score: -0.68 |
References
| 1. Sandomenico A, Russo A, Palmieri G, Bergamo P, Gogliettino M, Falcigno L, Ruvo M.. (2012) Small peptide inhibitors of acetyl-peptide hydrolase having an uncommon mechanism of inhibition and a stable bent conformation., 55 (5): [PMID:22309188] [10.1021/jm2013375] |
Source
Source(1):