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ID: ALA5285505
Max Phase: Preclinical
Molecular Formula: C20H20ClN5O3
Molecular Weight: 413.87
Associated Items:
Representations
Canonical SMILES: CC(C)c1c(-c2ccc(OCCNC(=O)CCl)cc2)[nH]c2c(C#N)cnn2c1=O
Standard InChI: InChI=1S/C20H20ClN5O3/c1-12(2)17-18(25-19-14(10-22)11-24-26(19)20(17)28)13-3-5-15(6-4-13)29-8-7-23-16(27)9-21/h3-6,11-12,25H,7-9H2,1-2H3,(H,23,27)
Standard InChI Key: AMVDOFFKSJJORQ-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 5B 814 Activities
Lysine-specific demethylase 5A 893 Activities
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Lysine-specific demethylase 5C 224 Activities
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Caco-2 12174 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: 413.87 | Molecular Weight (Monoisotopic): 413.1255 | AlogP: 2.42 | #Rotatable Bonds: 7 |
| Polar Surface Area: 112.28 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.63 | CX Basic pKa: | CX LogP: 1.79 | CX LogD: 1.79 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.46 | Np Likeness Score: -1.25 |
References
| 1. Fu YD, Huang MJ, Guo JW, You YZ, Liu HM, Huang LH, Yu B.. (2020) Targeting histone demethylase KDM5B for cancer treatment., 208 [PMID:32883639] [10.1016/j.ejmech.2020.112760] |
| 2. 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):