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ID: ALA2338333
Max Phase: Preclinical
Molecular Formula: C18H17N3O
Molecular Weight: 291.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C/C(=C\c2ccccn2)C(=O)/C(=C/c2ccccn2)C1
Standard InChI: InChI=1S/C18H17N3O/c1-21-12-14(10-16-6-2-4-8-19-16)18(22)15(13-21)11-17-7-3-5-9-20-17/h2-11H,12-13H2,1H3/b14-10+,15-11+
Standard InChI Key: VCLPNFMJSSBBKX-WFYKWJGLSA-N
Associated Targets(Human)
MAP kinase-activated protein kinase 2 4814 Activities
MAP kinase p38 alpha 12866 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Serine/threonine-protein kinase Nek1 1886 Activities
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MAP kinase ERK2 25055 Activities
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Dual specificity mitogen-activated protein kinase kinase 1 4127 Activities
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Serine/threonine-protein kinase RAF 4169 Activities
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AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 619 Activities
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Ribosomal protein S6 kinase 1 4456 Activities
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Inhibitor of nuclear factor kappa B kinase beta subunit 5554 Activities
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Serine/threonine-protein kinase AKT2 4301 Activities
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Serine/threonine-protein kinase AKT 9192 Activities
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Blood 2950 Activities
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HCT-116 91556 Activities
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HT-29 80576 Activities
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Associated Targets(non-human)
Liver 8163 Activities
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Mus musculus 284745 Activities
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Mycobacterium tuberculosis 203094 Activities
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Mycobacterium marinum 465 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: 291.35 | Molecular Weight (Monoisotopic): 291.1372 | AlogP: 2.46 | #Rotatable Bonds: 2 |
| Polar Surface Area: 46.09 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.85 | CX LogP: 2.31 | CX LogD: 2.31 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.80 | Np Likeness Score: -0.71 |
References
| 1. Brown A, Shi Q, Moore TW, Yoon Y, Prussia A, Maddox C, Liotta DC, Shim H, Snyder JP.. (2013) Monocarbonyl curcumin analogues: heterocyclic pleiotropic kinase inhibitors that mediate anticancer properties., 56 (9): [PMID:23550937] [10.1021/jm4002692] |
| 2. Moore TW, Zhu S, Randolph R, Shoji M, Snyder JP.. (2014) Liver S9 Fraction-Derived Metabolites of Curcumin Analogue UBS109., 5 (4): [PMID:24900828] [10.1021/ml4002453] |
| 3. Baldwin PR, Reeves AZ, Powell KR, Napier RJ, Swimm AI, Sun A, Giesler K, Bommarius B, Shinnick TM, Snyder JP, Liotta DC, Kalman D.. (2015) Monocarbonyl analogs of curcumin inhibit growth of antibiotic sensitive and resistant strains of Mycobacterium tuberculosis., 92 [PMID:25618016] [10.1016/j.ejmech.2015.01.020] |
| 4. Moreira J, Saraiva L, Pinto MM, Cidade H.. (2020) Diarylpentanoids with antitumor activity: A critical review of structure-activity relationship studies., 192 [PMID:32172081] [10.1016/j.ejmech.2020.112177] |
Source
Source(1):