| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA286066
Max Phase: Preclinical
Molecular Formula: C21H22N6O3
Molecular Weight: 406.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)c(OC(C)C)c(C(=O)Nc1nn[nH]n1)n2Cc1ccccc1
Standard InChI: InChI=1S/C21H22N6O3/c1-13(2)30-19-16-11-15(29-3)9-10-17(16)27(12-14-7-5-4-6-8-14)18(19)20(28)22-21-23-25-26-24-21/h4-11,13H,12H2,1-3H3,(H2,22,23,24,25,26,28)
Standard InChI Key: IHXXURXOBPANFM-UHFFFAOYSA-N
Associated Targets(Human)
IgE Fc receptor, alpha-subunit 61 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: 406.45 | Molecular Weight (Monoisotopic): 406.1753 | AlogP: 3.25 | #Rotatable Bonds: 7 |
| Polar Surface Area: 106.95 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.16 | CX Basic pKa: | CX LogP: 3.83 | CX LogD: 2.31 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: -1.34 |
References
| 1. Unangst PC, Connor DT, Stabler SR, Weikert RJ, Carethers ME, Kennedy JA, Thueson DO, Chestnut JC, Adolphson RL, Conroy MC.. (1989) Novel indolecarboxamidotetrazoles as potential antiallergy agents., 32 (6): [PMID:2470904] [10.1021/jm00126a036] |
Source
Source(1):