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ID: ALA3102941
Max Phase: Preclinical
Molecular Formula: C21H18N2O2
Molecular Weight: 330.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)cc1OC
Standard InChI: InChI=1S/C21H18N2O2/c1-24-19-9-8-15(11-20(19)25-2)16-10-17-18(13-23-21(17)22-12-16)14-6-4-3-5-7-14/h3-13H,1-2H3,(H,22,23)
Standard InChI Key: PTKRZXHHLCHSFE-UHFFFAOYSA-N
Associated Targets(Human)
Adaptor-associated kinase 1053 Activities
Huh-7 12904 Activities
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Associated Targets(non-human)
Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1629 Activities
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dengue virus type 2 2400 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 330.39 | Molecular Weight (Monoisotopic): 330.1368 | AlogP: 4.91 | #Rotatable Bonds: 4 |
| Polar Surface Area: 47.14 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.96 | CX LogP: 4.20 | CX LogD: 4.20 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.58 | Np Likeness Score: -0.33 |
References
| 1. Gourdain S, Dairou J, Denhez C, Bui LC, Rodrigues-Lima F, Janel N, Delabar JM, Cariou K, Dodd RH.. (2013) Development of DANDYs, new 3,5-diaryl-7-azaindoles demonstrating potent DYRK1A kinase inhibitory activity., 56 (23): [PMID:24188002] [10.1021/jm401049v] |
| 2. Verdonck S, Pu SY, Sorrell FJ, Elkins JM, Froeyen M, Gao LJ, Prugar LI, Dorosky DE, Brannan JM, Barouch-Bentov R, Knapp S, Dye JM, Herdewijn P, Einav S, De Jonghe S.. (2019) Synthesis and Structure-Activity Relationships of 3,5-Disubstituted-pyrrolo[2,3- b]pyridines as Inhibitors of Adaptor-Associated Kinase 1 with Antiviral Activity., 62 (12): [PMID:31136173] [10.1021/acs.jmedchem.9b00136] |
Source
Source(1):