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ID: ALA4083494
Max Phase: Preclinical
Molecular Formula: C26H18FN3O5
Molecular Weight: 471.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c2occc2c(OC)c2c(=O)c(-c3cc(-c4ccc(F)cc4)c(C#N)c(=N)[nH]3)c(C)oc12
Standard InChI: InChI=1S/C26H18FN3O5/c1-12-19(18-10-16(17(11-28)26(29)30-18)13-4-6-14(27)7-5-13)21(31)20-22(32-2)15-8-9-34-23(15)25(33-3)24(20)35-12/h4-10H,1-3H3,(H2,29,30)
Standard InChI Key: NLHYRLRQFAKAFM-UHFFFAOYSA-N
Associated Targets(Human)
MAP kinase p38 1586 Activities
MCF7 126967 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: 471.44 | Molecular Weight (Monoisotopic): 471.1230 | AlogP: 5.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 125.24 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.55 | CX Basic pKa: 8.38 | CX LogP: 2.11 | CX LogD: 1.63 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.38 | Np Likeness Score: 0.13 |
References
| 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] |
Source
Source(1):