| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4845787
Max Phase: Preclinical
Molecular Formula: C27H19F6N5O
Molecular Weight: 543.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)c(C(F)(F)F)c2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
Standard InChI: InChI=1S/C27H19F6N5O/c1-15-3-4-18(25(39)37-21-7-8-22(26(28,29)30)23(11-21)27(31,32)33)9-16(15)5-6-17-10-19(12-35-24(17)34)20-13-36-38(2)14-20/h3-4,7-14H,1-2H3,(H2,34,35)(H,37,39)
Standard InChI Key: OKNCGHFTYLKUAS-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: 543.47 | Molecular Weight (Monoisotopic): 543.1494 | AlogP: 6.06 | #Rotatable Bonds: 3 |
| Polar Surface Area: 85.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 4.14 | CX LogP: 6.08 | CX LogD: 6.08 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.24 | 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):