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ID: ALA5276550
Max Phase: Preclinical
Molecular Formula: C28H35N5O4
Molecular Weight: 505.62
Associated Items:
Representations
Canonical SMILES: CN(C)C/C=C/C(=O)Nc1cccc(C(OCCN2CCCCC2)c2cc3nccc(C(=O)O)c3[nH]2)c1
Standard InChI: InChI=1S/C28H35N5O4/c1-32(2)13-7-10-25(34)30-21-9-6-8-20(18-21)27(37-17-16-33-14-4-3-5-15-33)24-19-23-26(31-24)22(28(35)36)11-12-29-23/h6-12,18-19,27,31H,3-5,13-17H2,1-2H3,(H,30,34)(H,35,36)/b10-7+
Standard InChI Key: PATSJMHSNAENAO-JXMROGBWSA-N
Associated Targets(Human)
KDM5A Tchem Lysine-specific demethylase 5A (893 Activities)
KDM5B Tchem Lysine-specific demethylase 5B (814 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 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: 505.62 | Molecular Weight (Monoisotopic): 505.2689 | AlogP: 3.91 | #Rotatable Bonds: 11 |
| Polar Surface Area: 110.79 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.57 | CX Basic pKa: 9.06 | CX LogP: 0.15 | CX LogD: -0.67 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.34 | Np Likeness Score: -0.76 |
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):