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ID: ALA4173067
Max Phase: Preclinical
Molecular Formula: C20H18N4O2
Molecular Weight: 346.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c(OC)c1
Standard InChI: InChI=1S/C20H18N4O2/c1-25-13-7-8-18(19(11-13)26-2)24-20-21-10-9-17(23-20)15-12-22-16-6-4-3-5-14(15)16/h3-12,22H,1-2H3,(H,21,23,24)
Standard InChI Key: ATCSTBKTLBKJCJ-UHFFFAOYSA-N
Associated Targets(Human)
MV4-11 (7307 Activities)
MKNK1 Tchem MAP kinase-interacting serine/threonine-protein kinase MNK1 (2071 Activities)
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MKNK2 Tchem MAP kinase signal-integrating kinase 2 (3518 Activities)
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FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)
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CDK2 Tchem CDK2/Cyclin A2 (2260 Activities)
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CCNT1 Tchem CDK9/cyclin T1 (2643 Activities)
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FLT1 Tclin Vascular endothelial growth factor receptor 1 (6262 Activities)
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CDK1 Tchem Cyclin-dependent kinase 1/cyclin B1 (1887 Activities)
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CDK4 Tclin Cyclin-dependent kinase 4/cyclin D1 (2340 Activities)
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CCND3 Tchem CDK6/cyclin D3 (897 Activities)
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CCNH Tbio Cyclin-dependent kinase 7/ cyclin H (714 Activities)
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BRAF Tclin Serine/threonine-protein kinase B-raf (11587 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)
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AURKB Tchem Serine/threonine-protein kinase Aurora-B (6805 Activities)
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AKT1 Tchem Serine/threonine-protein kinase AKT (9192 Activities)
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MAPK14 Tchem MAP kinase p38 alpha (12866 Activities)
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PIM1 Tchem Serine/threonine-protein kinase PIM1 (9629 Activities)
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MAPK13 Tchem MAP kinase p38 (1586 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: 346.39 | Molecular Weight (Monoisotopic): 346.1430 | AlogP: 4.39 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.56 | CX Basic pKa: 1.48 | CX LogP: 3.98 | CX LogD: 3.98 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.56 | Np Likeness Score: -0.86 |
References
| 1. Diab S, Abdelaziz AM, Li P, Teo T, Basnet SKC, Noll B, Rahaman MH, Lu J, Hou J, Yu M, Le BT, Albrecht H, Milne RW, Wang S.. (2017) Dual Inhibition of Mnk2 and FLT3 for potential treatment of acute myeloid leukaemia., 139 [PMID:28863357] [10.1016/j.ejmech.2017.08.006] |
| 2. Zhong Y, Qiu RZ, Sun SL, Zhao C, Fan TY, Chen M, Li NG, Shi ZH.. (2020) Small-Molecule Fms-like Tyrosine Kinase 3 Inhibitors: An Attractive and Efficient Method for the Treatment of Acute Myeloid Leukemia., 63 (21.0): [PMID:32659083] [10.1021/acs.jmedchem.0c00696] |
Source
Source(1):