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ID: ALA2391213
Max Phase: Preclinical
Molecular Formula: C45H42N2O4
Molecular Weight: 674.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(/C=C2/CN(C(=O)CC(=O)N3C/C(=C\c4ccc(C)cc4)C(=O)/C(=C/c4ccc(C)cc4)C3)C/C(=C\c3ccc(C)cc3)C2=O)cc1
Standard InChI: InChI=1S/C45H42N2O4/c1-30-5-13-34(14-6-30)21-38-26-46(27-39(44(38)50)22-35-15-7-31(2)8-16-35)42(48)25-43(49)47-28-40(23-36-17-9-32(3)10-18-36)45(51)41(29-47)24-37-19-11-33(4)12-20-37/h5-24H,25-29H2,1-4H3/b38-21-,39-22+,40-23+,41-24+
Standard InChI Key: JIIRTJBPHQLPMZ-XIHZQOOPSA-N
Associated Targets(Human)
HT-29 80576 Activities
HCT-116 91556 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: 674.84 | Molecular Weight (Monoisotopic): 674.3145 | AlogP: 7.77 | #Rotatable Bonds: 6 |
| Polar Surface Area: 74.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.14 | CX Basic pKa: | CX LogP: 9.19 | CX LogD: 9.19 |
| Aromatic Rings: 4 | Heavy Atoms: 51 | QED Weighted: 0.15 | Np Likeness Score: -0.17 |
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):