| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA282638
Max Phase: Preclinical
Molecular Formula: C18H16N6O4S
Molecular Weight: 412.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)c(S(C)(=O)=O)c(C(=O)Nc1nn[nH]n1)n2-c1ccccc1
Standard InChI: InChI=1S/C18H16N6O4S/c1-28-12-8-9-14-13(10-12)16(29(2,26)27)15(17(25)19-18-20-22-23-21-18)24(14)11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,19,20,21,22,23,25)
Standard InChI Key: TYZDUJPJXXSEEN-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: 412.43 | Molecular Weight (Monoisotopic): 412.0954 | AlogP: 1.81 | #Rotatable Bonds: 5 |
| Polar Surface Area: 131.86 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.16 | CX Basic pKa: | CX LogP: 1.99 | CX LogD: 0.46 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: -1.53 |
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):