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ID: ALA2391222
Max Phase: Preclinical
Molecular Formula: C41H38N2O2
Molecular Weight: 590.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1/C(=C\c2ccccc2)CN(CCCN2C/C(=C\c3ccccc3)C(=O)/C(=C/c3ccccc3)C2)C/C1=C\c1ccccc1
Standard InChI: InChI=1S/C41H38N2O2/c44-40-36(24-32-14-5-1-6-15-32)28-42(29-37(40)25-33-16-7-2-8-17-33)22-13-23-43-30-38(26-34-18-9-3-10-19-34)41(45)39(31-43)27-35-20-11-4-12-21-35/h1-12,14-21,24-27H,13,22-23,28-31H2/b36-24-,37-25+,38-26+,39-27+
Standard InChI Key: GSYUJGOKPBKKJT-NOVHRWNDSA-N
Associated Targets(Human)
HCT-116 91556 Activities
HT-29 80576 Activities
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CCRF-CEM 65223 Activities
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HeLa 62764 Activities
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COLO 205 50209 Activities
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HCC 2998 41480 Activities
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KM12 47707 Activities
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SW-620 52400 Activities
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HL-60(TB) 4309 Activities
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K562 73714 Activities
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SR 39847 Activities
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Jurkat 10389 Activities
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Raji 5516 Activities
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Ramos 1218 Activities
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BJAB 157 Activities
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YT 91 Activities
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MCF7 126967 Activities
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HCC70 557 Activities
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DU-145 51482 Activities
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LAPC4 305 Activities
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HS27 243 Activities
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Associated Targets(non-human)
L1210 27553 Activities
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EL4 235 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
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Properties
| Molecular Weight: 590.77 | Molecular Weight (Monoisotopic): 590.2933 | AlogP: 7.48 | #Rotatable Bonds: 8 |
| Polar Surface Area: 40.62 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 5.43 | CX LogP: 8.45 | CX LogD: 8.45 |
| Aromatic Rings: 4 | Heavy Atoms: 45 | QED Weighted: 0.20 | Np Likeness Score: -0.27 |
References
| 1. Das S, Das U, Michel D, Gorecki DK, Dimmock JR.. (2013) Novel 3,5-bis(arylidene)-4-piperidone dimers: potent cytotoxins against colon cancer cells., 64 [PMID:23644215] [10.1016/j.ejmech.2013.03.055] |
| 2. Santiago-Vazquez Y, Das S, Das U, Robles-Escajeda E, Ortega NM, Lema C, Varela-Ramírez A, Aguilera RJ, Balzarini J, De Clercq E, Dimmock SG, Gorecki DK, Dimmock JR.. (2014) Novel 3,5-bis(arylidene)-4-oxo-1-piperidinyl dimers: structure-activity relationships and potent antileukemic and antilymphoma cytotoxicity., 77 [PMID:24657568] [10.1016/j.ejmech.2014.03.009] |
Source
Source(1):