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ID: ALA4282482
Max Phase: Preclinical
Molecular Formula: C16H10ClN3S
Molecular Weight: 311.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc(-c2cn3nc(-c4ccccc4)nc3s2)cc1
Standard InChI: InChI=1S/C16H10ClN3S/c17-13-8-6-11(7-9-13)14-10-20-16(21-14)18-15(19-20)12-4-2-1-3-5-12/h1-10H
Standard InChI Key: OYUFMNOKPVGJNR-UHFFFAOYSA-N
Associated Targets(Human)
SF-295 48000 Activities
SF-539 44845 Activities
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SNB-19 46794 Activities
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SNB-75 44215 Activities
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U-251 51189 Activities
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NCI-H322M 45589 Activities
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NCI-H23 49055 Activities
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NCI-H226 44470 Activities
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HOP-92 41141 Activities
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HOP-62 47048 Activities
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EKVX 44102 Activities
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A549 127892 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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SF-268 49410 Activities
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SW-620 52400 Activities
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KM12 47707 Activities
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HT-29 80576 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-H522 44358 Activities
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NCI-H460 60772 Activities
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LOX IMVI 44321 Activities
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Malme-3M 44254 Activities
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M14 47487 Activities
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MDA-MB-435 38290 Activities
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SK-MEL-5 47095 Activities
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UACC-257 46019 Activities
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UACC-62 47335 Activities
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IGROV-1 47897 Activities
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OVCAR-3 48710 Activities
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OVCAR-4 44535 Activities
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NCI/ADR-RES 33767 Activities
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SK-OV-3 52876 Activities
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786-0 47912 Activities
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A498 42825 Activities
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ACHN 49357 Activities
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RXF 393 41971 Activities
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SN12C 47755 Activities
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TK-10 45540 Activities
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UO-31 46270 Activities
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PC-3 62116 Activities
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DU-145 51482 Activities
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MCF7 126967 Activities
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MDA-MB-231 73002 Activities
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Hs-578T 29457 Activities
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T47D 39041 Activities
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MDA-MB-468 9477 Activities
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PANC-1 6144 Activities
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MIA PaCa-2 5949 Activities
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Epidermal growth factor receptor erbB1 33727 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: 311.80 | Molecular Weight (Monoisotopic): 311.0284 | AlogP: 4.78 | #Rotatable Bonds: 2 |
| Polar Surface Area: 30.19 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.04 | CX LogP: 5.70 | CX LogD: 5.70 |
| Aromatic Rings: 4 | Heavy Atoms: 21 | QED Weighted: 0.53 | Np Likeness Score: -1.85 |
References
| 1. El-Sherief HAM, Youssif BGM, Abbas Bukhari SN, Abdelazeem AH, Abdel-Aziz M, Abdel-Rahman HM.. (2018) Synthesis, anticancer activity and molecular modeling studies of 1,2,4-triazole derivatives as EGFR inhibitors., 156 [PMID:30055463] [10.1016/j.ejmech.2018.07.024] |
Source
Source(1):