| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3786652
Max Phase: Preclinical
Molecular Formula: C19H27NO5
Molecular Weight: 349.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)N[C@@H]1C[C@H]1c1ccc(OC(=O)OC(C)(C)C)cc1
Standard InChI: InChI=1S/C19H27NO5/c1-18(2,3)24-16(21)20-15-11-14(15)12-7-9-13(10-8-12)23-17(22)25-19(4,5)6/h7-10,14-15H,11H2,1-6H3,(H,20,21)/t14-,15+/m0/s1
Standard InChI Key: VVFYDJJSFHIMKO-LSDHHAIUSA-N
Associated Targets(Human)
KDM1A Tchem Lysine-specific histone demethylase 1 (3916 Activities)
HCT-116 (91556 Activities)
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PA-1 (704 Activities)
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Associated Targets(non-human)
F9 (77 Activities)
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NIH3T3 (5395 Activities)
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Kdm1a Lysine-specific histone demethylase 1A (6 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 349.43 | Molecular Weight (Monoisotopic): 349.1889 | AlogP: 4.38 | #Rotatable Bonds: 3 |
| Polar Surface Area: 73.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.11 | CX LogD: 4.11 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.65 | Np Likeness Score: -0.44 |
References
| 1. McAllister TE, England KS, Hopkinson RJ, Brennan PE, Kawamura A, Schofield CJ.. (2016) Recent Progress in Histone Demethylase Inhibitors., 59 (4): [PMID:26710088] [10.1021/acs.jmedchem.5b01758] |
| 2. Hoang N, Zhang X, Zhang C, Vo V, Leng F, Saxena L, Yin F, Lu F, Zheng G, Bhowmik P, Zhang H.. (2018) New histone demethylase LSD1 inhibitor selectively targets teratocarcinoma and embryonic carcinoma cells., 26 (8): [PMID:29439916] [10.1016/j.bmc.2018.01.031] |
Source
Source(1):