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ID: ALA4554522
Max Phase: Preclinical
Molecular Formula: C37H47N7O6
Molecular Weight: 685.83
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CN2CCC(Nc3nc(Nc4ccc(NC(=O)CCCCCCC(=O)NO)cc4)nc4cc(OC)c(OC)cc34)CC2)cc1
Standard InChI: InChI=1S/C37H47N7O6/c1-48-29-16-10-25(11-17-29)24-44-20-18-28(19-21-44)39-36-30-22-32(49-2)33(50-3)23-31(30)41-37(42-36)40-27-14-12-26(13-15-27)38-34(45)8-6-4-5-7-9-35(46)43-47/h10-17,22-23,28,47H,4-9,18-21,24H2,1-3H3,(H,38,45)(H,43,46)(H2,39,40,41,42)
Standard InChI Key: YCEGYFYGGNMXMU-UHFFFAOYSA-N
Associated Targets(Human)
HDAC6 Tclin Histone deacetylase 6 (20808 Activities)
HDAC1 Tclin Histone deacetylase 1 (10854 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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HDAC10 Tclin Histone deacetylase 10 (801 Activities)
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HDAC11 Tclin Histone deacetylase 11 (967 Activities)
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KMS-12-BM (62 Activities)
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HDAC1 Tclin Histone deacetylase 1/2/3 (160 Activities)
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MDA-MB-231 (73002 Activities)
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MOLM-14 (399 Activities)
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OPM-2 (216 Activities)
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NCI-H929 (451 Activities)
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MCF7 (126967 Activities)
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SUV39H2 Tchem Histone-lysine N-methyltransferase SUV39H2 (524 Activities)
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SUV39H1 Tchem Histone-lysine N-methyltransferase SUV39H1 (101 Activities)
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SETD7 Tchem Histone-lysine N-methyltransferase SETD7 (390 Activities)
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PRMT1 Tchem Protein-arginine N-methyltransferase 1 (867 Activities)
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DOT1L Tchem Histone-lysine N-methyltransferase, H3 lysine-79 specific (648 Activities)
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DNMT3A Tclin DNA (cytosine-5)-methyltransferase 3A (310 Activities)
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DNMT1 Tclin DNA (cytosine-5)-methyltransferase 1 (978 Activities)
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HDAC9 Tclin Histone deacetylase 9 (708 Activities)
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HDAC8 Tclin Histone deacetylase 8 (4516 Activities)
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HDAC7 Tclin Histone deacetylase 7 (1047 Activities)
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HDAC5 Tclin Histone deacetylase 5 (941 Activities)
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HDAC4 Tclin Histone deacetylase 4 (2328 Activities)
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HDAC3 Tclin Histone deacetylase 3 (3654 Activities)
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HDAC2 Tclin Histone deacetylase 2 (3971 Activities)
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Associated Targets(non-human)
Plasmodium falciparum (966862 Activities)
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TAMH (37 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 685.83 | Molecular Weight (Monoisotopic): 685.3588 | AlogP: 6.26 | #Rotatable Bonds: 17 |
| Polar Surface Area: 159.20 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 5 |
| #RO5 Violations: 3 | HBA (Lipinski): 13 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 8.91 | CX Basic pKa: 8.20 | CX LogP: 4.50 | CX LogD: 3.96 |
| Aromatic Rings: 4 | Heavy Atoms: 50 | QED Weighted: 0.05 | Np Likeness Score: -0.94 |
References
| 1. Soumyanarayanan U, Ramanujulu PM, Mustafa N, Haider S, Fang Nee AH, Tong JX, Tan KSW, Chng WJ, Dymock BW.. (2019) Discovery of a potent histone deacetylase (HDAC) 3/6 selective dual inhibitor., 184 [PMID:31627059] [10.1016/j.ejmech.2019.111755] |
Source
Source(1):