| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4867983
Max Phase: Preclinical
Molecular Formula: C26H22BrN5O3
Molecular Weight: 532.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(NC(=O)c2ccc(Br)c(C#Cc3cc(-c4cnn(C)c4)cnc3N)c2)cc(OC)c1
Standard InChI: InChI=1S/C26H22BrN5O3/c1-32-15-20(14-30-32)19-9-17(25(28)29-13-19)5-4-16-8-18(6-7-24(16)27)26(33)31-21-10-22(34-2)12-23(11-21)35-3/h6-15H,1-3H3,(H2,28,29)(H,31,33)
Standard InChI Key: HTJTVUHPJCHXKL-UHFFFAOYSA-N
Associated Targets(non-human)
RBL-2H3 1162 Activities
Molecule Features
| 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 |
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: 532.40 | Molecular Weight (Monoisotopic): 531.0906 | AlogP: 4.50 | #Rotatable Bonds: 5 |
| Polar Surface Area: 104.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.14 | CX LogP: 4.26 | CX LogD: 4.26 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.37 | Np Likeness Score: -1.29 |
References
| 1. Xie Z, Xiang C, Li X, Fan C, Chen T, Liu M, Ma Y, Bai F, Tang W, Hu Y.. (2021) Discovery of Potent Antiallergic Agents Based on an o-Aminopyridinyl Alkynyl Scaffold., 64 (18.0): [PMID:34476950] [10.1021/acs.jmedchem.1c00976] |
Source
Source(1):