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ID: ALA2298115
Max Phase: Preclinical
Molecular Formula: C12H4Cl3N3O2
Molecular Weight: 328.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1c2nccnc2C(=O)N1c1c(Cl)cc(Cl)cc1Cl
Standard InChI: InChI=1S/C12H4Cl3N3O2/c13-5-3-6(14)10(7(15)4-5)18-11(19)8-9(12(18)20)17-2-1-16-8/h1-4H
Standard InChI Key: UZRUOFUYYAGTBR-UHFFFAOYSA-N
Associated Targets(Human)
OVCAR-5 45555 Activities
U-251 51189 Activities
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SNB-19 46794 Activities
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SF-539 44845 Activities
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SF-295 48000 Activities
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SF-268 49410 Activities
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UACC-62 47335 Activities
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SK-MEL-5 47095 Activities
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SK-MEL-28 48833 Activities
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SK-MEL-2 46422 Activities
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Malme-3M 44254 Activities
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M14 47487 Activities
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LOX IMVI 44321 Activities
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TK-10 45540 Activities
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RXF 393 41971 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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786-0 47912 Activities
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RPMI-8226 44974 Activities
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MOLT-4 49676 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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PC-3 62116 Activities
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DU-145 51482 Activities
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SK-OV-3 52876 Activities
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OVCAR-8 47708 Activities
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IGROV-1 47897 Activities
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T47D 39041 Activities
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MDA-MB-468 9477 Activities
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MDA-MB-231 73002 Activities
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Hs-578T 29457 Activities
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BT-549 31254 Activities
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SW-620 52400 Activities
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KM12 47707 Activities
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HCT-15 51914 Activities
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HCT-116 91556 Activities
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HCC 2998 41480 Activities
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COLO 205 50209 Activities
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NCI-H460 60772 Activities
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NCI-H23 49055 Activities
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NCI-H226 44470 Activities
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EKVX 44102 Activities
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A549 127892 Activities
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MCF7 126967 Activities
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SNB-75 44215 Activities
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UO-31 46270 Activities
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SN12C 47755 Activities
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HOP-92 41141 Activities
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Associated Targets(non-human)
Escherichia coli 133304 Activities
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Staphylococcus aureus 210822 Activities
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Pseudomonas aeruginosa 123386 Activities
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Bacillus subtilis 32866 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: 328.54 | Molecular Weight (Monoisotopic): 326.9369 | AlogP: 3.24 | #Rotatable Bonds: 1 |
| Polar Surface Area: 63.16 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.72 | CX LogD: 2.72 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.75 | Np Likeness Score: -0.72 |
References
| 1. El-Azab AS, Alanazi AM, Abdel-Aziz NI, Al-Suwaidan IA, El-Sayed MAA, El-Sherbeny MA, Abdel-Aziz AA. (2013) Synthesis, molecular modeling study, preliminary antibacterial, and antitumor evaluation of N-substituted naphthalimides and their structural analogues, 22 (5): [10.1007/s00044-012-0230-8] |
Source
Source(1):