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ID: ALA4092497
Max Phase: Preclinical
Molecular Formula: C25H16FN3O4
Molecular Weight: 441.42
Molecule Type: Small molecule
Associated Items:
ID: ALA4092497
Max Phase: Preclinical
Molecular Formula: C25H16FN3O4
Molecular Weight: 441.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1c2ccoc2cc2oc(C)c(-c3cc(-c4ccc(F)cc4)c(C#N)c(=N)[nH]3)c(=O)c12
Standard InChI: InChI=1S/C25H16FN3O4/c1-12-21(23(30)22-20(33-12)10-19-15(7-8-32-19)24(22)31-2)18-9-16(17(11-27)25(28)29-18)13-3-5-14(26)6-4-13/h3-10H,1-2H3,(H2,28,29)
Standard InChI Key: UKFXLFGOLVTDOY-UHFFFAOYSA-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: 441.42 | Molecular Weight (Monoisotopic): 441.1125 | AlogP: 5.01 | #Rotatable Bonds: 3 |
Polar Surface Area: 116.01 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
#RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 8.55 | CX Basic pKa: 8.38 | CX LogP: 2.27 | CX LogD: 1.79 |
Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.41 | Np Likeness Score: -0.01 |
1. Amin KM, Syam YM, Anwar MM, Ali HI, Abdel-Ghani TM, Serry AM.. (2017) Synthesis and molecular docking studies of new furochromone derivatives as p38α MAPK inhibitors targeting human breast cancer MCF-7 cells., 25 (8): [PMID:28291685] [10.1016/j.bmc.2017.02.065] |
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