ID: ALA4458354
Chembl Id: CHEMBL4458354
PubChem CID: 135554374
Max Phase: Preclinical
Molecular Formula: C26H20ClN5O2
Molecular Weight: 469.93
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(N/N=C/c1c[nH]c2ccccc12)c1cc(-c2ccc(OCc3ccc(Cl)cc3)cc2)n[nH]1
Standard InChI: InChI=1S/C26H20ClN5O2/c27-20-9-5-17(6-10-20)16-34-21-11-7-18(8-12-21)24-13-25(31-30-24)26(33)32-29-15-19-14-28-23-4-2-1-3-22(19)23/h1-15,28H,16H2,(H,30,31)(H,32,33)/b29-15+
Standard InChI Key: CSXUQZMURGRPLY-WKULSOCRSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 469.93 | Molecular Weight (Monoisotopic): 469.1306 | AlogP: 5.55 | #Rotatable Bonds: 7 |
| Polar Surface Area: 95.16 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.26 | CX Basic pKa: 1.76 | CX LogP: 5.49 | CX LogD: 5.49 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.22 | Np Likeness Score: -1.60 |
| 1. Stamogiannos A, Papakyriakou A, Mauvais FX, van Endert P, Stratikos E.. (2016) Screening Identifies Thimerosal as a Selective Inhibitor of Endoplasmic Reticulum Aminopeptidase 1., 7 (7): [PMID:27437077] [10.1021/acsmedchemlett.6b00084] |
Source(1):
