ID: ALA4593062
Chembl Id: CHEMBL4593062
Max Phase: Preclinical
Molecular Formula: C15H24Cl2N2
Molecular Weight: 230.35
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cl.Cl.N[C@H]1CC[C@H](N[C@@H]2C[C@H]2c2ccccc2)CC1
Standard InChI: InChI=1S/C15H22N2.2ClH/c16-12-6-8-13(9-7-12)17-15-10-14(15)11-4-2-1-3-5-11;;/h1-5,12-15,17H,6-10,16H2;2*1H/t12-,13-,14-,15+;;/m0../s1
Standard InChI Key: UCINOBZMLCREGM-ISDLZHGDSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 230.35 | Molecular Weight (Monoisotopic): 230.1783 | AlogP: 2.40 | #Rotatable Bonds: 3 |
| Polar Surface Area: 38.05 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.63 | CX LogP: 2.08 | CX LogD: -3.29 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.84 | Np Likeness Score: -0.43 |
| 1. Duan Y, Qin W, Suo F, Zhai X, Guan Y, Wang X, Zheng Y, Liu H.. (2018) Design, synthesis and in vitro evaluation of stilbene derivatives as novel LSD1 inhibitors for AML therapy., 26 (23-24): [PMID:30448189] [10.1016/j.bmc.2018.10.037] |
| 2. Duan YC, Jin LF, Ren HM, Zhang SJ, Liu YJ, Xu YT, He ZH, Song Y, Yuan H, Chen SH, Guan YY.. (2021) Design, synthesis, and biological evaluation of novel dual inhibitors targeting lysine specific demethylase 1 (LSD1) and histone deacetylases (HDAC) for treatment of gastric cancer., 220 [PMID:33957387] [10.1016/j.ejmech.2021.113453] |
| 3. Dai XJ, Zhao LJ, Yang LH, Yang LH, Guo T, Xue LP, Ren HM, Yin ZL, Xiong XP, Zhou Y, Ji SK, Liu HM, Liu HM, Liu Y, Zheng YC.. (2023) Phenothiazine-Based LSD1 Inhibitor Promotes T-Cell Killing Response of Gastric Cancer Cells., 66 (6): [PMID:36856685] [10.1021/acs.jmedchem.2c01593] |
| 4. Fraunhofer Institute for Translational Medicine and Pharmacology - Discovery Research – ScreeningPort. (2021) ECBD screening data for assay EOS300033, [10.6019/EOS300033] |
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