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ID: ALA1989569
Max Phase: Preclinical
Molecular Formula: C18H20N4O2
Molecular Weight: 324.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCOc1cccc(-c2nc3c(C(N)=O)cccc3[nH]2)c1
Standard InChI: InChI=1S/C18H20N4O2/c1-22(2)9-10-24-13-6-3-5-12(11-13)18-20-15-8-4-7-14(17(19)23)16(15)21-18/h3-8,11H,9-10H2,1-2H3,(H2,19,23)(H,20,21)
Standard InChI Key: DNWXPSYLVCYKCN-UHFFFAOYSA-N
Associated Targets(Human)
BR serine/threonine-protein kinase 1 2120 Activities
Mitogen-activated protein kinase kinase kinase kinase 4 2886 Activities
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Ribosomal protein S6 kinase 1 4456 Activities
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Serine/threonine-protein kinase 17A 1791 Activities
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Serine/threonine-protein kinase PIM3 4133 Activities
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Casein kinase II alpha 3512 Activities
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Serine/threonine-protein kinase Aurora-B 6805 Activities
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MAP kinase signal-integrating kinase 2 3518 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 3 1018 Activities
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Serine/threonine-protein kinase PIM1 9629 Activities
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Protein kinase N2 1991 Activities
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Homeodomain-interacting protein kinase 2 1644 Activities
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Cell division cycle 2-like protein kinase 6 553 Activities
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Dual specificity protein kinase CLK4 4053 Activities
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Mitogen-activated protein kinase kinase kinase kinase 5 1523 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: 324.38 | Molecular Weight (Monoisotopic): 324.1586 | AlogP: 2.27 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.24 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.34 | CX Basic pKa: 8.74 | CX LogP: 1.83 | CX LogD: 0.63 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.73 | Np Likeness Score: -1.06 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):