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ID: ALA5182870
Max Phase: Preclinical
Molecular Formula: C25H24N4O2
Molecular Weight: 412.49
Associated Items:
Representations
Canonical SMILES: Nc1ccccc1NC(=O)c1ccc(CN2CCC/C(=C\c3ccccn3)C2=O)cc1
Standard InChI: InChI=1S/C25H24N4O2/c26-22-8-1-2-9-23(22)28-24(30)19-12-10-18(11-13-19)17-29-15-5-6-20(25(29)31)16-21-7-3-4-14-27-21/h1-4,7-14,16H,5-6,15,17,26H2,(H,28,30)/b20-16+
Standard InChI Key: NBUJRTVDQYEPKP-CAPFRKAQSA-N
Associated Targets(Human)
HDAC1 Tclin Histone deacetylase 1 (10854 Activities)
MDA-MB-231 (73002 Activities)
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TMD8 (415 Activities)
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HCT-116 (91556 Activities)
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A549 (127892 Activities)
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NCI-H460 (60772 Activities)
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SK-OV-3 (52876 Activities)
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HT-29 (80576 Activities)
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COLO-678 (114 Activities)
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NCI-H441 (233 Activities)
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CWR22R (2180 Activities)
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786-0 (47912 Activities)
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DOHH-2 (352 Activities)
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CCRF-CEM (65223 Activities)
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SU-DHL-2 (105 Activities)
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Rec1 (136 Activities)
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MOLT-4 (49676 Activities)
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HuT78 (515 Activities)
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RS4-11 (1012 Activities)
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HDAC2 Tclin Histone deacetylase 2 (3971 Activities)
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HDAC3 Tclin Histone deacetylase 3 (3654 Activities)
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HDAC8 Tclin Histone deacetylase 8 (4516 Activities)
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HDAC4 Tclin Histone deacetylase 4 (2328 Activities)
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HDAC5 Tclin Histone deacetylase 5 (941 Activities)
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HDAC7 Tclin Histone deacetylase 7 (1047 Activities)
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HDAC9 Tclin Histone deacetylase 9 (708 Activities)
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HDAC6 Tclin Histone deacetylase 6 (20808 Activities)
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HDAC11 Tclin Histone deacetylase 11 (967 Activities)
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
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: 412.49 | Molecular Weight (Monoisotopic): 412.1899 | AlogP: 4.12 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.32 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.44 | CX LogP: 3.15 | CX LogD: 3.15 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.49 | Np Likeness Score: -1.29 |
References
| 1. Cui H, Hong Q, Wei R, Li H, Wan C, Chen X, Zhao S, Bu H, Zhang B, Yang D, Lu T, Chen Y, Zhu Y.. (2022) Design and synthesis of HDAC inhibitors to enhance the therapeutic effect of diffuse large B-cell lymphoma by improving metabolic stability and pharmacokinetic characteristics., 229 [PMID:34954594] [10.1016/j.ejmech.2021.114049] |
Source
Source(1):