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ID: ALA5201140
Max Phase: Preclinical
Molecular Formula: C28H38N6O4
Molecular Weight: 522.65
Associated Items:
Representations
Canonical SMILES: COc1cc2nc(NCCCCCC(=O)NO)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
Standard InChI: InChI=1S/C28H38N6O4/c1-37-24-17-22-23(18-25(24)38-2)31-28(29-14-8-4-7-11-26(35)33-36)32-27(22)30-21-12-15-34(16-13-21)19-20-9-5-3-6-10-20/h3,5-6,9-10,17-18,21,36H,4,7-8,11-16,19H2,1-2H3,(H,33,35)(H2,29,30,31,32)
Standard InChI Key: FDSPSLJTTWLHQY-UHFFFAOYSA-N
Associated Targets(Human)
HDAC1 Tclin Histone deacetylase 1 (10854 Activities)
HDAC6 Tclin Histone deacetylase 6 (20808 Activities)
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EHMT1 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 5 (407 Activities)
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A-431 (6446 Activities)
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HT-29 (80576 Activities)
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HeLa (62764 Activities)
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K562 (73714 Activities)
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MDA-MB-231 (73002 Activities)
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HCT-116 (91556 Activities)
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HepG2 (196354 Activities)
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L02 (4864 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: 522.65 | Molecular Weight (Monoisotopic): 522.2955 | AlogP: 4.20 | #Rotatable Bonds: 13 |
| Polar Surface Area: 120.87 | Molecular Species: BASE | HBA: 9 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.91 | CX Basic pKa: 8.50 | CX LogP: 2.63 | CX LogD: 1.60 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.15 | Np Likeness Score: -0.91 |
References
| 1. Zheng H, Dai Q, Yuan Z, Fan T, Zhang C, Liu Z, Chu B, Sun Q, Chen Y, Jiang Y.. (2022) Quinazoline-based hydroxamic acid derivatives as dual histone methylation and deacetylation inhibitors for potential anticancer agents., 53 [PMID:34847495] [10.1016/j.bmc.2021.116524] |
Source
Source(1):