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2-(2,6-dimethylpyridin-4-yl)-3-isopropyl-5-(piperidin-4-yl)-1H-indole
ID: ALA5201891
Chembl Id: CHEMBL5201891
PubChem CID: 134329228
Max Phase: Preclinical
Molecular Formula: C23H29N3
Molecular Weight: 347.51
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1cc(-c2[nH]c3ccc(C4CCNCC4)cc3c2C(C)C)cc(C)n1
Standard InChI: InChI=1S/C23H29N3/c1-14(2)22-20-13-18(17-7-9-24-10-8-17)5-6-21(20)26-23(22)19-11-15(3)25-16(4)12-19/h5-6,11-14,17,24,26H,7-10H2,1-4H3
Standard InChI Key: XSXCQWXAFRASGU-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
|---|
Calculated Properties
| Molecular Weight: 347.51 | Molecular Weight (Monoisotopic): 347.2361 | AlogP: 5.44 | #Rotatable Bonds: 3 |
| Polar Surface Area: 40.71 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.06 | CX LogP: 4.03 | CX LogD: 1.40 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.66 | Np Likeness Score: -0.05 |
References
| 1. Sreekantha RK, Mussari CP, Dodd DS, Pasunoori L, Hegde S, Posy SL, Critton D, Ruepp S, Subramanian M, Salter-Cid LM, Tagore DM, Sarodaya S, Dudhgaonkar S, Poss MA, Schieven GL, Carter PH, Macor JE, Dyckman AJ.. (2022) Identification of 2-Pyridinylindole-Based Dual Antagonists of Toll-like Receptors 7 and 8 (TLR7/8)., 13 (5.0): [PMID:35586440] [10.1021/acsmedchemlett.2c00049] |
