| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4847859
Max Phase: Preclinical
Molecular Formula: C27H25N5O3
Molecular Weight: 467.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(NC(=O)c2cccc(C#Cc3cc(-c4cnn(C)c4)cnc3N)c2C)cc(OC)c1
Standard InChI: InChI=1S/C27H25N5O3/c1-17-18(8-9-19-10-20(14-29-26(19)28)21-15-30-32(2)16-21)6-5-7-25(17)27(33)31-22-11-23(34-3)13-24(12-22)35-4/h5-7,10-16H,1-4H3,(H2,28,29)(H,31,33)
Standard InChI Key: OCEMZICSABGEJK-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: 467.53 | Molecular Weight (Monoisotopic): 467.1957 | AlogP: 4.04 | #Rotatable Bonds: 5 |
| Polar Surface Area: 104.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.14 | CX LogP: 4.01 | CX LogD: 4.01 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.43 | Np Likeness Score: -1.30 |
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):