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ID: ALA3221214
Max Phase: Preclinical
Molecular Formula: C25H17Cl4NO3S
Molecular Weight: 553.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1/C(=C/c2ccc(Cl)cc2Cl)CN(S(=O)(=O)c2ccccc2)C/C1=C\c1ccc(Cl)cc1Cl
Standard InChI: InChI=1S/C25H17Cl4NO3S/c26-20-8-6-16(23(28)12-20)10-18-14-30(34(32,33)22-4-2-1-3-5-22)15-19(25(18)31)11-17-7-9-21(27)13-24(17)29/h1-13H,14-15H2/b18-10+,19-11+
Standard InChI Key: XGWDDGYOTHOLBM-XOBNHNQQSA-N
Associated Targets(Human)
SK-MEL-2 46422 Activities
MDA-MB-468 9477 Activities
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T47D 39041 Activities
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MCF7 126967 Activities
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DU-145 51482 Activities
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PC-3 62116 Activities
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SN12C 47755 Activities
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CAKI-1 44928 Activities
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ACHN 49357 Activities
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A498 42825 Activities
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SK-OV-3 52876 Activities
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IGROV-1 47897 Activities
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SK-MEL-5 47095 Activities
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SK-MEL-28 48833 Activities
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MDA-MB-435 38290 Activities
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M14 47487 Activities
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Malme-3M 44254 Activities
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SNB-75 44215 Activities
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SNB-19 46794 Activities
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SF-268 49410 Activities
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SW-620 52400 Activities
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HT-29 80576 Activities
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COLO 205 50209 Activities
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NCI-H322M 45589 Activities
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NCI-H23 49055 Activities
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HOP-62 47048 Activities
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A549 127892 Activities
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SR 39847 Activities
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RPMI-8226 44974 Activities
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K562 73714 Activities
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HL-60(TB) 4309 Activities
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CCRF-CEM 65223 Activities
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MDA-MB-231 73002 Activities
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786-0 47912 Activities
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U-251 51189 Activities
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KM12 47707 Activities
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HCT-116 91556 Activities
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NCI-H522 44358 Activities
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NCI-H460 60772 Activities
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NCI-H226 44470 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: 553.29 | Molecular Weight (Monoisotopic): 550.9683 | AlogP: 7.04 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.45 | Molecular Species: | HBA: 3 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.53 | CX LogD: 7.53 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.33 | Np Likeness Score: -1.04 |
References
| 1. Thakur A, Manohar S, Velez Gerena CE, Zayas B, Kumar V, Malhotra SV, Rawat DS. (2014) Novel 3,5-bis(arylidiene)-4-piperidone based monocarbonyl analogs of curcumin: anticancer activity evaluation and mode of action study, 5 (5): [10.1039/C3MD00399J] |
Source
Source(1):