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ID: ALA5087770
Max Phase: Preclinical
Molecular Formula: C24H20ClF3N4O3
Molecular Weight: 504.90
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc2c(c1)CCCN2c1ccc(C(=O)NO)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
Standard InChI: InChI=1S/C24H20ClF3N4O3/c25-20-9-5-17(13-19(20)24(26,27)28)30-23(34)29-16-6-10-21-15(12-16)2-1-11-32(21)18-7-3-14(4-8-18)22(33)31-35/h3-10,12-13,35H,1-2,11H2,(H,31,33)(H2,29,30,34)
Standard InChI Key: WCMRWJOERMNVPK-UHFFFAOYSA-N
Associated Targets(Human)
SK-HEP1 1155 Activities
PC-3 62116 Activities
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A549 127892 Activities
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Histone deacetylase 6 20808 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 504.90 | Molecular Weight (Monoisotopic): 504.1176 | AlogP: 6.21 | #Rotatable Bonds: 4 |
| Polar Surface Area: 93.70 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.24 | CX Basic pKa: 0.07 | CX LogP: 5.60 | CX LogD: 5.59 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.25 | Np Likeness Score: -1.65 |
References
| 1. Lee S, Wang SW, Yu CL, Tai HC, Yen JY, Tuan YL, Wang HH, Liu YT, Chen SS, Lee HY.. (2021) Effect of phenylurea hydroxamic acids on histone deacetylase and VEGFR-2., 50 [PMID:34634618] [10.1016/j.bmc.2021.116454] |
Source
Source(1):