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ID: ALA5279892
Max Phase: Preclinical
Molecular Formula: C17H29N5O2
Molecular Weight: 335.45
Associated Items:
Representations
Canonical SMILES: CCNC(=O)c1ccnc(CNCC(=O)N(CC)CCN(C)C)c1
Standard InChI: InChI=1S/C17H29N5O2/c1-5-19-17(24)14-7-8-20-15(11-14)12-18-13-16(23)22(6-2)10-9-21(3)4/h7-8,11,18H,5-6,9-10,12-13H2,1-4H3,(H,19,24)
Standard InChI Key: WXFDDWMINUVYFL-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 5B 814 Activities
MM1.S 1111 Activities
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Lysine-specific demethylase 5A 893 Activities
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Lysine-specific demethylase 5C 224 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: 335.45 | Molecular Weight (Monoisotopic): 335.2321 | AlogP: 0.33 | #Rotatable Bonds: 10 |
| Polar Surface Area: 77.57 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.47 | CX LogP: -0.68 | CX LogD: -1.86 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.64 | Np Likeness Score: -1.94 |
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):