| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3416689
Max Phase: Preclinical
Molecular Formula: C25H34N4O4
Molecular Weight: 454.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC[C@H](N)C(=O)Nc1cc(C(=O)N[C@H](C(=O)OCc2ccccc2)C(C)C)ccc1N
Standard InChI: InChI=1S/C25H34N4O4/c1-4-5-11-20(27)24(31)28-21-14-18(12-13-19(21)26)23(30)29-22(16(2)3)25(32)33-15-17-9-7-6-8-10-17/h6-10,12-14,16,20,22H,4-5,11,15,26-27H2,1-3H3,(H,28,31)(H,29,30)/t20-,22-/m0/s1
Standard InChI Key: WZXNZGDLXXYLLF-UNMCSNQZSA-N
Associated Targets(Human)
Endoplasmic reticulum aminopeptidase 1 581 Activities
Endoplasmic reticulum aminopeptidase 2 387 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cystinyl aminopeptidase 313 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Endoplasmic reticulum aminopeptidase 1 12 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: 454.57 | Molecular Weight (Monoisotopic): 454.2580 | AlogP: 3.22 | #Rotatable Bonds: 11 |
| Polar Surface Area: 136.54 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.87 | CX Basic pKa: 8.28 | CX LogP: 3.32 | CX LogD: 2.39 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.30 | Np Likeness Score: -0.54 |
References
| 1. Papakyriakou A, Zervoudi E, Tsoukalidou S, Mauvais FX, Sfyroera G, Mastellos DC, van Endert P, Theodorakis EA, Vourloumis D, Stratikos E.. (2015) 3,4-diaminobenzoic acid derivatives as inhibitors of the oxytocinase subfamily of M1 aminopeptidases with immune-regulating properties., 58 (3): [PMID:25635706] [10.1021/jm501867s] |
Source
Source(1):