| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA29012
Max Phase: Preclinical
Molecular Formula: C19H18N6O3
Molecular Weight: 378.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1c(C(=O)Nc2nn[nH]n2)n(-c2ccccc2)c2ccc(OC)cc12
Standard InChI: InChI=1S/C19H18N6O3/c1-3-28-17-14-11-13(27-2)9-10-15(14)25(12-7-5-4-6-8-12)16(17)18(26)20-19-21-23-24-22-19/h4-11H,3H2,1-2H3,(H2,20,21,22,23,24,26)
Standard InChI Key: AHVDOZRFBYRTKI-UHFFFAOYSA-N
Associated Targets(Human)
IgE Fc receptor, alpha-subunit 61 Activities
Homo sapiens 32628 Activities
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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 |
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Properties
| Molecular Weight: 378.39 | Molecular Weight (Monoisotopic): 378.1440 | AlogP: 2.80 | #Rotatable Bonds: 6 |
| 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: 3.35 | CX LogD: 1.82 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.53 | Np Likeness Score: -1.36 |
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):