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ID: ALA5191361
Max Phase: Preclinical
Molecular Formula: C32H45N7O4
Molecular Weight: 591.76
Associated Items:
Representations
Canonical SMILES: COc1cc2nc(N3CCN(CCCCCC(=O)NO)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
Standard InChI: InChI=1S/C32H45N7O4/c1-42-28-21-26-27(22-29(28)43-2)34-32(39-19-17-37(18-20-39)14-8-4-7-11-30(40)36-41)35-31(26)33-25-12-15-38(16-13-25)23-24-9-5-3-6-10-24/h3,5-6,9-10,21-22,25,41H,4,7-8,11-20,23H2,1-2H3,(H,36,40)(H,33,34,35)
Standard InChI Key: VSEYIEDVOXUHFM-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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HDAC1 Tclin Histone deacetylase (6747 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: 591.76 | Molecular Weight (Monoisotopic): 591.3533 | AlogP: 3.91 | #Rotatable Bonds: 13 |
| 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: 8.91 | CX Basic pKa: 8.62 | CX LogP: 3.07 | CX LogD: 1.47 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.15 | Np Likeness Score: -1.05 |
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):