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ID: ALA2333603
Max Phase: Preclinical
Molecular Formula: C19H21N5O2
Molecular Weight: 351.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCn1c(-c2ccccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
Standard InChI: InChI=1S/C19H21N5O2/c1-4-5-10-23-14(13-9-7-6-8-12(13)2)11-24-15-16(20-18(23)24)22(3)19(26)21-17(15)25/h6-9,11H,4-5,10H2,1-3H3,(H,21,25,26)
Standard InChI Key: KCEWOOVCWCPFCY-UHFFFAOYSA-N
Associated Targets(Human)
DU-145 51482 Activities
Ephrin type-B receptor 4 3198 Activities
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Ephrin type-B receptor 3 1881 Activities
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Ephrin type-B receptor 2 1899 Activities
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Ephrin type-B receptor 1 840 Activities
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Ephrin type-A receptor 4 2022 Activities
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Ephrin type-A receptor 2 3499 Activities
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Tyrosine-protein kinase BTK 8973 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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Tyrosine-protein kinase YES 2781 Activities
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Tyrosine-protein kinase CSK 2395 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Serine/threonine-protein kinase RIPK2 1546 Activities
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Dual specificity mitogen-activated protein kinase kinase 1 4127 Activities
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Caco-2 12174 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: 351.41 | Molecular Weight (Monoisotopic): 351.1695 | AlogP: 2.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 77.09 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.11 | CX Basic pKa: | CX LogP: 2.80 | CX LogD: 2.79 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.61 | Np Likeness Score: -1.44 |
References
| 1. Lafleur K, Dong J, Huang D, Caflisch A, Nevado C.. (2013) Optimization of inhibitors of the tyrosine kinase EphB4. 2. Cellular potency improvement and binding mode validation by X-ray crystallography., 56 (1): [PMID:23253074] [10.1021/jm301187e] |
| 2. Unzue A, Lafleur K, Zhao H, Zhou T, Dong J, Kolb P, Liebl J, Zahler S, Caflisch A, Nevado C.. (2016) Three stories on Eph kinase inhibitors: From in silico discovery to in vivo validation., 112 [PMID:26907157] [10.1016/j.ejmech.2016.01.057] |
Source
Source(1):