| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4535014
Max Phase: Preclinical
Molecular Formula: C18H17N3O5
Molecular Weight: 355.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Cn1cccc(O)c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
Standard InChI: InChI=1S/C18H17N3O5/c22-15-6-3-7-21(17(15)24)10-16(23)20-14(18(25)26)8-11-9-19-13-5-2-1-4-12(11)13/h1-7,9,14,19,22H,8,10H2,(H,20,23)(H,25,26)/t14-/m0/s1
Standard InChI Key: GBAYREVXHGRLPG-AWEZNQCLSA-N
Associated Targets(Human)
Endoplasmic reticulum aminopeptidase 2 387 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 355.35 | Molecular Weight (Monoisotopic): 355.1168 | AlogP: 0.85 | #Rotatable Bonds: 6 |
| Polar Surface Area: 124.42 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.88 | CX Basic pKa: | CX LogP: 0.69 | CX LogD: -2.54 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.52 | Np Likeness Score: -0.52 |
References
| 1. Tsoukalidou S, Kakou M, Mavridis I, Koumantou D, Calderone V, Fragai M, Stratikos E, Papakyriakou A, Vourloumis D.. (2019) Exploration of zinc-binding groups for the design of inhibitors for the oxytocinase subfamily of M1 aminopeptidases., 27 (24): [PMID:31711716] [10.1016/j.bmc.2019.115177] |
Source
Source(1):