| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA29519
Max Phase: Preclinical
Molecular Formula: C19H17BrN6O2
Molecular Weight: 441.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Oc1c(C(=O)Nc2nn[nH]n2)n(-c2ccccc2)c2ccc(Br)cc12
Standard InChI: InChI=1S/C19H17BrN6O2/c1-11(2)28-17-14-10-12(20)8-9-15(14)26(13-6-4-3-5-7-13)16(17)18(27)21-19-22-24-25-23-19/h3-11H,1-2H3,(H2,21,22,23,24,25,27)
Standard InChI Key: YWQKBQIRFXMCQR-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: 441.29 | Molecular Weight (Monoisotopic): 440.0596 | AlogP: 3.95 | #Rotatable Bonds: 5 |
| Polar Surface Area: 97.72 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.16 | CX Basic pKa: | CX LogP: 4.69 | CX LogD: 3.17 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.49 | Np Likeness Score: -1.46 |
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):