| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4867891
Max Phase: Preclinical
Molecular Formula: C25H27N5O
Molecular Weight: 413.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(=O)NC2CCCCC2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
Standard InChI: InChI=1S/C25H27N5O/c1-17-8-9-20(25(31)29-23-6-4-3-5-7-23)12-18(17)10-11-19-13-21(14-27-24(19)26)22-15-28-30(2)16-22/h8-9,12-16,23H,3-7H2,1-2H3,(H2,26,27)(H,29,31)
Standard InChI Key: NSAUXDOIHRCUBZ-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: 413.53 | Molecular Weight (Monoisotopic): 413.2216 | AlogP: 3.84 | #Rotatable Bonds: 3 |
| Polar Surface Area: 85.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.14 | CX LogP: 4.10 | CX LogD: 4.10 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.64 | Np Likeness Score: -1.22 |
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):