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ID: ALA1996220
Max Phase: Preclinical
Molecular Formula: C16H11ClN2O
Molecular Weight: 282.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc(Cl)cc1)c1nc2ccccc2[nH]1
Standard InChI: InChI=1S/C16H11ClN2O/c17-12-8-5-11(6-9-12)7-10-15(20)16-18-13-3-1-2-4-14(13)19-16/h1-10H,(H,18,19)/b10-7+
Standard InChI Key: VLOYJJMQBUMMMP-JXMROGBWSA-N
Associated Targets(Human)
MDA-N 28205 Activities
SN12C 47755 Activities
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ACHN 49357 Activities
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NCI-H23 49055 Activities
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UO-31 46270 Activities
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HOP-92 41141 Activities
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SF-539 44845 Activities
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DU-145 51482 Activities
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SK-MEL-5 47095 Activities
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Malme-3M 44254 Activities
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A498 42825 Activities
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K562 73714 Activities
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OVCAR-3 48710 Activities
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NCI/ADR-RES 33767 Activities
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HOP-62 47048 Activities
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OVCAR-8 47708 Activities
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OVCAR-5 45555 Activities
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MDA-MB-231 73002 Activities
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SNB-19 46794 Activities
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SR 39847 Activities
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TK-10 45540 Activities
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SW-620 52400 Activities
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NCI-H522 44358 Activities
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KM12 47707 Activities
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M14 47487 Activities
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NCI-H322M 45589 Activities
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RPMI-8226 44974 Activities
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OVCAR-4 44535 Activities
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LOX IMVI 44321 Activities
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BT-549 31254 Activities
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SK-MEL-2 46422 Activities
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HCC 2998 41480 Activities
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A549 127892 Activities
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SNB-75 44215 Activities
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HCT-116 91556 Activities
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HCT-15 51914 Activities
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SF-268 49410 Activities
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EKVX 44102 Activities
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MCF7 126967 Activities
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PC-3 62116 Activities
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SK-OV-3 52876 Activities
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T47D 39041 Activities
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NCI-H460 60772 Activities
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UACC-62 47335 Activities
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MDA-MB-435 38290 Activities
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CAKI-1 44928 Activities
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SF-295 48000 Activities
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IGROV-1 47897 Activities
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Hs-578T 29457 Activities
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786-0 47912 Activities
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UACC-257 46019 Activities
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CCRF-CEM 65223 Activities
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HT-29 80576 Activities
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NCI-H226 44470 Activities
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SK-MEL-28 48833 Activities
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COLO 205 50209 Activities
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HepG2 196354 Activities
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Associated Targets(non-human)
Achaea janata 373 Activities
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Staphylococcus aureus 210822 Activities
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Bacillus subtilis 32866 Activities
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Micrococcus luteus 7463 Activities
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Bacillus 868 Activities
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Escherichia coli 133304 Activities
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Pseudomonas aeruginosa 123386 Activities
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Salmonella typhi 4293 Activities
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Shigella dysenteriae 933 Activities
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Candida albicans 78123 Activities
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Pichia norvegensis 331 Activities
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Cyberlindnera jadinii 900 Activities
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Saccharomyces cerevisiae 19171 Activities
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Aspergillus flavus 8875 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: 282.73 | Molecular Weight (Monoisotopic): 282.0560 | AlogP: 4.11 | #Rotatable Bonds: 3 |
| Polar Surface Area: 45.75 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.07 | CX Basic pKa: 3.16 | CX LogP: 4.16 | CX LogD: 4.15 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.58 | Np Likeness Score: -0.73 |
References
| 1. PubChem BioAssay data set, |
| 2. Janaki P, Sekar K, Thirunarayanan G. (2013) Synthesis, spectral correlation and insect antifeedant activities of some 2-benzimidazole chalcones, [10.1016/j.jscs.2012.11.013] |
| 3. Wu LT, Jiang Z, Shen JJ, Yi H, Zhan YC, Sha MQ, Wang Z, Xue ST, Li ZR.. (2016) Design, synthesis and biological evaluation of novel benzimidazole-2-substituted phenyl or pyridine propyl ketene derivatives as antitumour agents., 114 [PMID:27017265] [10.1016/j.ejmech.2016.03.029] |
| 4. Liu HB, Gao WW, Tangadanchu VKR, Zhou CH, Geng RX.. (2018) Novel aminopyrimidinyl benzimidazoles as potentially antimicrobial agents: Design, synthesis and biological evaluation., 143 [PMID:29172083] [10.1016/j.ejmech.2017.11.027] |
Source
Source(2):