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ID: ALA5201168
Max Phase: Preclinical
Molecular Formula: C22H26FN3O5
Molecular Weight: 431.46
Associated Items:
ID: ALA5201168
Max Phase: Preclinical
Molecular Formula: C22H26FN3O5
Molecular Weight: 431.46
Associated Items:
Canonical SMILES: COc1ccccc1C(=O)N(CC(=O)NC(C)(C)C)Cc1ccc(C(=O)NO)cc1F
Standard InChI: InChI=1S/C22H26FN3O5/c1-22(2,3)24-19(27)13-26(21(29)16-7-5-6-8-18(16)31-4)12-15-10-9-14(11-17(15)23)20(28)25-30/h5-11,30H,12-13H2,1-4H3,(H,24,27)(H,25,28)
Standard InChI Key: YOZBUHUOLALVBS-UHFFFAOYSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | 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: 431.46 | Molecular Weight (Monoisotopic): 431.1856 | AlogP: 2.51 | #Rotatable Bonds: 7 |
Polar Surface Area: 107.97 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
#RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 8.96 | CX Basic pKa: | CX LogP: 1.78 | CX LogD: 1.77 |
Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.46 | Np Likeness Score: -1.68 |
1. Reßing N, Schliehe-Diecks J, Watson PR, Sönnichsen M, Cragin AD, Schöler A, Yang J, Schäker-Hübner L, Borkhardt A, Christianson DW, Bhatia S, Hansen FK.. (2022) Development of Fluorinated Peptoid-Based Histone Deacetylase (HDAC) Inhibitors for Therapy-Resistant Acute Leukemia., 65 (22.0): [PMID:36351184] [10.1021/acs.jmedchem.2c01418] |
Source(1):