| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270749
Max Phase: Preclinical
Molecular Formula: C17H21N5O
Molecular Weight: 311.39
Associated Items:
Representations
Canonical SMILES: CCCCCc1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1
Standard InChI: InChI=1S/C17H21N5O/c1-2-3-5-10-13-19-15(18)14-16(20-13)22(17(23)21-14)11-12-8-6-4-7-9-12/h4,6-9H,2-3,5,10-11H2,1H3,(H,21,23)(H2,18,19,20)
Standard InChI Key: ZAWMWDWFMSIBKK-UHFFFAOYSA-N
Associated Targets(non-human)
Splenocyte 1641 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 311.39 | Molecular Weight (Monoisotopic): 311.1746 | AlogP: 2.48 | #Rotatable Bonds: 6 |
| Polar Surface Area: 89.59 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.28 | CX Basic pKa: 3.26 | CX LogP: 4.24 | CX LogD: 4.24 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.68 | Np Likeness Score: -0.91 |
References
| 1. Talukdar A, Ganguly D, Roy S, Das N, Sarkar D.. (2021) Structural Evolution and Translational Potential for Agonists and Antagonists of Endosomal Toll-like Receptors., 64 (12.0): [PMID:34107682] [10.1021/acs.jmedchem.1c00300] |
Source
Source(1):