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ID: ALA5206158
Max Phase: Preclinical
Molecular Formula: C36H43N7O4
Molecular Weight: 637.79
Associated Items:
Representations
Canonical SMILES: COc1cc2nc(N3CCN(Cc4ccc(/C=C/C(=O)NO)cc4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
Standard InChI: InChI=1S/C36H43N7O4/c1-46-32-22-30-31(23-33(32)47-2)38-36(39-35(30)37-29-14-16-41(17-15-29)24-27-6-4-3-5-7-27)43-20-18-42(19-21-43)25-28-10-8-26(9-11-28)12-13-34(44)40-45/h3-13,22-23,29,45H,14-21,24-25H2,1-2H3,(H,40,44)(H,37,38,39)/b13-12+
Standard InChI Key: DRZGMVJAYULHIP-OUKQBFOZSA-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
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Properties
| Molecular Weight: 637.79 | Molecular Weight (Monoisotopic): 637.3377 | AlogP: 4.56 | #Rotatable Bonds: 11 |
| Polar Surface Area: 115.32 | Molecular Species: BASE | HBA: 10 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.56 | CX Basic pKa: 8.66 | CX LogP: 4.34 | CX LogD: 2.92 |
| Aromatic Rings: 4 | Heavy Atoms: 47 | QED Weighted: 0.12 | Np Likeness Score: -0.81 |
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):