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ID: ALA4447204
Max Phase: Preclinical
Molecular Formula: C23H21FN4O3
Molecular Weight: 420.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(C(=O)Nc2cc(-c3cc(F)ccc3OC)cn3c(C)nnc23)cc1
Standard InChI: InChI=1S/C23H21FN4O3/c1-4-31-18-8-5-15(6-9-18)23(29)25-20-11-16(13-28-14(2)26-27-22(20)28)19-12-17(24)7-10-21(19)30-3/h5-13H,4H2,1-3H3,(H,25,29)
Standard InChI Key: UPVDVLVLDRHLRA-UHFFFAOYSA-N
Associated Targets(Human)
L02 (4864 Activities)
Associated Targets(non-human)
RAW264.7 (28094 Activities)
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Rela Transcription factor p65 (175 Activities)
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Mus musculus (284745 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 420.44 | Molecular Weight (Monoisotopic): 420.1598 | AlogP: 4.50 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.75 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.40 | CX LogP: 2.85 | CX LogD: 2.85 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.50 | Np Likeness Score: -1.54 |
References
| 1. Shi Y, Wang Q, Rong J, Ren J, Song X, Fan X, Shen M, Xia Y, Wang N, Liu Z, Hu Q, Ye T, Yu L.. (2019) Synthesis and biological evaluation of (1,2,4)triazole[4,3-a]pyridine derivatives as potential therapeutic agents for concanavalin A-induced hepatitis., 179 [PMID:31254920] [10.1016/j.ejmech.2019.06.025] |
Source
Source(1):