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ID: ALA3313947
Max Phase: Preclinical
Molecular Formula: C52H56N2O16
Molecular Weight: 965.02
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C2\CN(C(=O)C(=O)N3C/C(=C\c4cc(OC)c(OC)c(OC)c4)C(=O)/C(=C/c4cc(OC)c(OC)c(OC)c4)C3)C/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
Standard InChI: InChI=1S/C52H56N2O16/c1-59-37-17-29(18-38(60-2)47(37)67-9)13-33-25-53(26-34(45(33)55)14-30-19-39(61-3)48(68-10)40(20-30)62-4)51(57)52(58)54-27-35(15-31-21-41(63-5)49(69-11)42(22-31)64-6)46(56)36(28-54)16-32-23-43(65-7)50(70-12)44(24-32)66-8/h13-24H,25-28H2,1-12H3/b33-13+,34-14+,35-15+,36-16+
Standard InChI Key: QEQDWODQPYQWBS-NISQQORLSA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
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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MOLT-4 49676 Activities
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HCT-15 51914 Activities
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RPMI-8226 44974 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 965.02 | Molecular Weight (Monoisotopic): 964.3630 | AlogP: 6.25 | #Rotatable Bonds: 16 |
| Polar Surface Area: 185.52 | Molecular Species: NEUTRAL | HBA: 16 | HBD: 0 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.31 | CX LogD: 5.31 |
| Aromatic Rings: 4 | Heavy Atoms: 70 | QED Weighted: 0.09 | Np Likeness Score: -0.05 |
References
| 1. 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):