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ID: ALA404941
Max Phase: Preclinical
Molecular Formula: C18H17NO4
Molecular Weight: 311.34
Molecule Type: Small molecule
Associated Items:
ID: ALA404941
Max Phase: Preclinical
Molecular Formula: C18H17NO4
Molecular Weight: 311.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(OC)c(/C=C2\C(=O)Nc3ccccc32)c(OC)c1
Standard InChI: InChI=1S/C18H17NO4/c1-21-11-8-16(22-2)14(17(9-11)23-3)10-13-12-6-4-5-7-15(12)19-18(13)20/h4-10H,1-3H3,(H,19,20)/b13-10-
Standard InChI Key: JBJYTZXCZDNOJW-RAXLEYEMSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 311.34 | Molecular Weight (Monoisotopic): 311.1158 | AlogP: 3.21 | #Rotatable Bonds: 4 |
Polar Surface Area: 56.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 11.31 | CX Basic pKa: | CX LogP: 2.79 | CX LogD: 2.79 |
Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.88 | Np Likeness Score: -0.08 |
1. Fedorov O, Marsden B, Pogacic V, Rellos P, Müller S, Bullock AN, Schwaller J, Sundström M, Knapp S.. (2007) A systematic interaction map of validated kinase inhibitors with Ser/Thr kinases., 104 (51): [PMID:18077363] [10.1073/pnas.0708800104] |
2. PubChem BioAssay data set, |
3. Gao Y, Davies SP, Augustin M, Woodward A, Patel UA, Kovelman R, Harvey KJ.. (2013) A broad activity screen in support of a chemogenomic map for kinase signalling research and drug discovery., 451 (2): [PMID:23398362] [10.1042/bj20121418] |
4. Fedorov O, Marsden B, Pogacic V, Rellos P, Müller S, Bullock AN, Schwaller J, Sundström M, Knapp S.. (2007) A systematic interaction map of validated kinase inhibitors with Ser/Thr kinases., 104 (51): [PMID:18077363] [10.1073/pnas.0708800104] |
5. Qiao Y, Chen T, Yang H, Chen Y, Lin H, Qu W, Feng F, Liu W, Guo Q, Liu Z, Sun H.. (2019) Small molecule modulators targeting protein kinase CK1 and CK2., 181 [PMID:31400711] [10.1016/j.ejmech.2019.111581] |
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