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ID: ALA4059953
Max Phase: Preclinical
Molecular Formula: C21H34N4O4
Molecular Weight: 406.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCNC(=O)CN(CCCCCC(=O)NO)C(=O)c1ccc(N(C)C)cc1
Standard InChI: InChI=1S/C21H34N4O4/c1-4-5-14-22-20(27)16-25(15-8-6-7-9-19(26)23-29)21(28)17-10-12-18(13-11-17)24(2)3/h10-13,29H,4-9,14-16H2,1-3H3,(H,22,27)(H,23,26)
Standard InChI Key: DYRUOELLDRMZCM-UHFFFAOYSA-N
Associated Targets(Human)
Histone deacetylase 1/2/3/6 89 Activities
A2780cisR 133 Activities
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A2780 11979 Activities
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CAL-27 814 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: 406.53 | Molecular Weight (Monoisotopic): 406.2580 | AlogP: 2.18 | #Rotatable Bonds: 13 |
| Polar Surface Area: 101.98 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.91 | CX Basic pKa: 3.46 | CX LogP: 1.68 | CX LogD: 1.67 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.26 | Np Likeness Score: -1.15 |
References
| 1. Krieger V, Hamacher A, Gertzen CGW, Senger J, Zwinderman MRH, Marek M, Romier C, Dekker FJ, Kurz T, Jung M, Gohlke H, Kassack MU, Hansen FK.. (2017) Design, Multicomponent Synthesis, and Anticancer Activity of a Focused Histone Deacetylase (HDAC) Inhibitor Library with Peptoid-Based Cap Groups., 60 (13): [PMID:28574690] [10.1021/acs.jmedchem.7b00197] |
Source
Source(1):