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ID: ALA4288953
Max Phase: Preclinical
Molecular Formula: C26H22N4O2
Molecular Weight: 422.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2nc(NCc3ccc(C(=O)NO)cc3)cc3c2[nH]c2ccccc23)cc1
Standard InChI: InChI=1S/C26H22N4O2/c1-16-6-10-18(11-7-16)24-25-21(20-4-2-3-5-22(20)28-25)14-23(29-24)27-15-17-8-12-19(13-9-17)26(31)30-32/h2-14,28,32H,15H2,1H3,(H,27,29)(H,30,31)
Standard InChI Key: FKOFCAHTEAXSJK-UHFFFAOYSA-N
Associated Targets(Human)
HCT-116 (91556 Activities)
HDAC8 Tclin Histone deacetylase 8 (4516 Activities)
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HDAC6 Tclin Histone deacetylase 6 (20808 Activities)
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HDAC3 Tclin Histone deacetylase 3 (3654 Activities)
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HDAC1 Tclin Histone deacetylase 1 (10854 Activities)
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SMMC-7721 (5516 Activities)
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HepG2 (196354 Activities)
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MCF7 (126967 Activities)
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Huh-7 (12904 Activities)
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AKT1 Tchem Serine/threonine-protein kinase AKT (9192 Activities)
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MAPK3 Tchem Mitogen-activated protein kinase; ERK1/ERK2 (651 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: 422.49 | Molecular Weight (Monoisotopic): 422.1743 | AlogP: 5.42 | #Rotatable Bonds: 5 |
| Polar Surface Area: 90.04 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.05 | CX Basic pKa: 5.90 | CX LogP: 5.06 | CX LogD: 5.04 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.22 | Np Likeness Score: -0.69 |
References
| 1. Ling Y, Guo J, Yang Q, Zhu P, Miao J, Gao W, Peng Y, Yang J, Xu K, Xiong B, Liu G, Tao J, Luo L, Zhu Q, Zhang Y.. (2018) Development of novel β-carboline-based hydroxamate derivatives as HDAC inhibitors with antiproliferative and antimetastatic activities in human cancer cells., 144 [PMID:29288941] [10.1016/j.ejmech.2017.12.061] |
| 2. Luo B, Song X.. (2021) A comprehensive overview of β-carbolines and its derivatives as anticancer agents., 224 [PMID:34332400] [10.1016/j.ejmech.2021.113688] |
Source
Source(1):