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ID: ALA3775735
Max Phase: Preclinical
Molecular Formula: C23H28N2O2
Molecular Weight: 364.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(CN2CCC(CN[C@H]3C[C@@H]3c3ccccc3)CC2)cc1
Standard InChI: InChI=1S/C23H28N2O2/c26-23(27)20-8-6-18(7-9-20)16-25-12-10-17(11-13-25)15-24-22-14-21(22)19-4-2-1-3-5-19/h1-9,17,21-22,24H,10-16H2,(H,26,27)/t21-,22+/m1/s1
Standard InChI Key: LRULVYSBRWUVGR-YADHBBJMSA-N
Associated Targets(Human)
KDM1A Tchem Lysine-specific histone demethylase 1 (3916 Activities)
HeLa (62764 Activities)
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HCT-116 (91556 Activities)
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PA-1 (704 Activities)
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SJRH30 (203 Activities)
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Associated Targets(non-human)
F9 (77 Activities)
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NIH3T3 (5395 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: 364.49 | Molecular Weight (Monoisotopic): 364.2151 | AlogP: 3.74 | #Rotatable Bonds: 7 |
| Polar Surface Area: 52.57 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.64 | CX Basic pKa: 10.20 | CX LogP: 0.93 | CX LogD: -0.56 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.79 | Np Likeness Score: -0.79 |
References
| 1. Itoh Y, Aihara K, Mellini P, Tojo T, Ota Y, Tsumoto H, Solomon VR, Zhan P, Suzuki M, Ogasawara D, Shigenaga A, Inokuma T, Nakagawa H, Miyata N, Mizukami T, Otaka A, Suzuki T.. (2016) Identification of SNAIL1 Peptide-Based Irreversible Lysine-Specific Demethylase 1-Selective Inactivators., 59 (4): [PMID:26700437] [10.1021/acs.jmedchem.5b01323] |
| 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] |
| 3. Schulz-Fincke J, Hau M, Barth J, Robaa D, Willmann D, Kürner A, Haas J, Greve G, Haydn T, Fulda S, Lübbert M, Lüdeke S, Berg T, Sippl W, Schüle R, Jung M.. (2018) Structure-activity studies on N-Substituted tranylcypromine derivatives lead to selective inhibitors of lysine specific demethylase 1 (LSD1) and potent inducers of leukemic cell differentiation., 144 [PMID:29247860] [10.1016/j.ejmech.2017.12.001] |
Source
Source(1):