| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4855118
Max Phase: Preclinical
Molecular Formula: C29H29N5O3
Molecular Weight: 495.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCNc1ncc(-c2cnn(C)c2)cc1C#Cc1cc(C(=O)Nc2cc(OC)cc(OC)c2)ccc1C
Standard InChI: InChI=1S/C29H29N5O3/c1-6-30-28-21(12-23(16-31-28)24-17-32-34(3)18-24)10-9-20-11-22(8-7-19(20)2)29(35)33-25-13-26(36-4)15-27(14-25)37-5/h7-8,11-18H,6H2,1-5H3,(H,30,31)(H,33,35)
Standard InChI Key: FHWKNYLWGAOOLH-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: 495.58 | Molecular Weight (Monoisotopic): 495.2270 | AlogP: 4.89 | #Rotatable Bonds: 7 |
| Polar Surface Area: 90.30 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.96 | CX LogP: 4.67 | CX LogD: 4.67 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.35 | Np Likeness Score: -1.49 |
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):