| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5281316
Max Phase: Preclinical
Molecular Formula: C31H41N5O4
Molecular Weight: 547.70
Associated Items:
Representations
Canonical SMILES: CC(C)OC(=O)c1ccnc2cc(C(OCCN3CCCCC3)c3cccc(NC(=O)/C=C/CN(C)C)c3)[nH]c12
Standard InChI: InChI=1S/C31H41N5O4/c1-22(2)40-31(38)25-13-14-32-26-21-27(34-29(25)26)30(39-19-18-36-16-6-5-7-17-36)23-10-8-11-24(20-23)33-28(37)12-9-15-35(3)4/h8-14,20-22,30,34H,5-7,15-19H2,1-4H3,(H,33,37)/b12-9+
Standard InChI Key: MQPYAXPCLQILKZ-FMIVXFBMSA-N
Associated Targets(Human)
KDM5A Tchem Lysine-specific demethylase 5A (893 Activities)
KDM5B Tchem Lysine-specific demethylase 5B (814 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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BT-474 (2113 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: 547.70 | Molecular Weight (Monoisotopic): 547.3159 | AlogP: 4.78 | #Rotatable Bonds: 12 |
| Polar Surface Area: 99.79 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.41 | CX Basic pKa: 9.06 | CX LogP: 4.27 | CX LogD: 1.53 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.25 | Np Likeness Score: -0.89 |
References
| 1. Yang GJ, Wu J, Miao L, Zhu MH, Zhou QJ, Lu XJ, Lu JF, Leung CH, Ma DL, Chen J.. (2021) Pharmacological inhibition of KDM5A for cancer treatment., 226 [PMID:34555614] [10.1016/j.ejmech.2021.113855] |
Source
Source(1):