ID: ALA4483539
Chembl Id: CHEMBL4483539
PubChem CID: 155540776
Max Phase: Preclinical
Molecular Formula: C19H18N4O2
Molecular Weight: 334.38
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(=O)Nc1ccc2[nH]nc(-c3ccc4c(ccn4CCO)c3)c2c1
Standard InChI: InChI=1S/C19H18N4O2/c1-12(25)20-15-3-4-17-16(11-15)19(22-21-17)14-2-5-18-13(10-14)6-7-23(18)8-9-24/h2-7,10-11,24H,8-9H2,1H3,(H,20,25)(H,21,22)
Standard InChI Key: VFRIKXNAHRZPNA-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 334.38 | Molecular Weight (Monoisotopic): 334.1430 | AlogP: 3.14 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.66 | CX Basic pKa: 1.74 | CX LogP: 2.20 | CX LogD: 2.20 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.54 | Np Likeness Score: -1.57 |
| 1. Liu Z, Chen L, Yu P, Zhang Y, Fang B, Wu C, Luo W, Chen X, Li C, Liang G.. (2019) Discovery of 3-(Indol-5-yl)-indazole Derivatives as Novel Myeloid Differentiation Protein 2/Toll-like Receptor 4 Antagonists for Treatment of Acute Lung Injury., 62 (11): [PMID:30998353] [10.1021/acs.jmedchem.9b00316] |
Source(1):
