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ID: ALA5204152
Max Phase: Preclinical
Molecular Formula: C25H40N6O4
Molecular Weight: 488.63
Associated Items:
Representations
Canonical SMILES: COc1cc2nc(NCCCCCCC(=O)NO)nc(NC3CCN(C(C)C)CC3)c2cc1OC
Standard InChI: InChI=1S/C25H40N6O4/c1-17(2)31-13-10-18(11-14-31)27-24-19-15-21(34-3)22(35-4)16-20(19)28-25(29-24)26-12-8-6-5-7-9-23(32)30-33/h15-18,33H,5-14H2,1-4H3,(H,30,32)(H2,26,27,28,29)
Standard InChI Key: QOBAMCAMCSCFMK-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: 488.63 | Molecular Weight (Monoisotopic): 488.3111 | AlogP: 3.80 | #Rotatable Bonds: 13 |
| Polar Surface Area: 120.87 | Molecular Species: BASE | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.76 | CX Basic pKa: 9.46 | CX LogP: 1.85 | CX LogD: 0.55 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.19 | Np Likeness Score: -0.88 |
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):