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ID: ALA5290567
Max Phase: Preclinical
Molecular Formula: C23H30N6O4
Molecular Weight: 454.53
Associated Items:
Representations
Canonical SMILES: CC(C)n1cnc2c(-c3cccc(OCCCCC(=O)NO)c3)nc(N3CCOCC3)nc21
Standard InChI: InChI=1S/C23H30N6O4/c1-16(2)29-15-24-21-20(25-23(26-22(21)29)28-9-12-32-13-10-28)17-6-5-7-18(14-17)33-11-4-3-8-19(30)27-31/h5-7,14-16,31H,3-4,8-13H2,1-2H3,(H,27,30)
Standard InChI Key: XQNYYBJPTUSBJM-UHFFFAOYSA-N
Associated Targets(Human)
MCF7 (126967 Activities)
HDAC1 Tclin Histone deacetylase (6747 Activities)
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PC-3 (62116 Activities)
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MV4-11 (7307 Activities)
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K562 (73714 Activities)
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MOLT-4 (49676 Activities)
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Raji (5516 Activities)
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Ramos (1218 Activities)
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SU-DHL-6 (338 Activities)
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HepG2 (196354 Activities)
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Huh-7 (12904 Activities)
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PLC-PRF-5 (244 Activities)
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SK-HEP1 (1155 Activities)
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SNU-387 (161 Activities)
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SNU-398 (481 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 |
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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: 454.53 | Molecular Weight (Monoisotopic): 454.2329 | AlogP: 2.97 | #Rotatable Bonds: 9 |
| Polar Surface Area: 114.63 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.91 | CX Basic pKa: 3.12 | CX LogP: 2.78 | CX LogD: 2.77 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.29 | Np Likeness Score: -1.18 |
References
| 1. Liu W, Liang Y, Si X.. (2020) Hydroxamic acid hybrids as the potential anticancer agents: An Overview., 205 [PMID:32791404] [10.1016/j.ejmech.2020.112679] |
Source
Source(1):