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ID: ALA1971057
Max Phase: Preclinical
Molecular Formula: C17H14N2OS
Molecular Weight: 294.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn(-c2ccccc2)c(S)c1C(=O)c1ccccc1
Standard InChI: InChI=1S/C17H14N2OS/c1-12-15(16(20)13-8-4-2-5-9-13)17(21)19(18-12)14-10-6-3-7-11-14/h2-11,21H,1H3
Standard InChI Key: BHSACAHFKVJVSE-UHFFFAOYSA-N
Associated Targets(Human)
SN12C 47755 Activities
ACHN 49357 Activities
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NCI-H23 49055 Activities
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UO-31 46270 Activities
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HL-60 67320 Activities
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SF-539 44845 Activities
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Malme-3M 44254 Activities
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SK-MEL-5 47095 Activities
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K562 73714 Activities
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A498 42825 Activities
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MOLT-4 49676 Activities
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U-251 51189 Activities
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OVCAR-8 47708 Activities
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OVCAR-5 45555 Activities
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DMS-273 14108 Activities
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SNB-19 46794 Activities
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TK-10 45540 Activities
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SW-620 52400 Activities
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KM12 47707 Activities
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NCI-H522 44358 Activities
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XF498 12972 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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SK-MEL-2 46422 Activities
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KM-20L2 14967 Activities
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A549 127892 Activities
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HCC 2998 41480 Activities
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SNB-75 44215 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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LXFL 529 14112 Activities
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SK-OV-3 52876 Activities
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CAKI-1 44928 Activities
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UACC-62 47335 Activities
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SF-295 48000 Activities
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IGROV-1 47897 Activities
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RXF 631 11415 Activities
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SNB-78 14240 Activities
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UACC-257 46019 Activities
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DLD-1 17511 Activities
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CCRF-CEM 65223 Activities
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HT-29 80576 Activities
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SK-MEL-28 48833 Activities
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RXF 393 41971 Activities
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COLO 205 50209 Activities
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HOP-18 11577 Activities
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High affinity immunoglobulin gamma Fc receptor I 24 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: 294.38 | Molecular Weight (Monoisotopic): 294.0827 | AlogP: 3.70 | #Rotatable Bonds: 3 |
| Polar Surface Area: 34.89 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.81 | CX Basic pKa: 1.69 | CX LogP: 3.83 | CX LogD: 2.62 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.59 | Np Likeness Score: -1.11 |
References
| 1. PubChem BioAssay data set, |
| 2. Purohit MK, Scovell I, Neschadim A, Katsman Y, Branch DR, Kotra LP.. (2013) Disulfide linked pyrazole derivatives inhibit phagocytosis of opsonized blood cells., 23 (8): [PMID:23489619] [10.1016/j.bmcl.2013.02.064] |
| 3. Purohit MK, Chakka SK, Scovell I, Neschadim A, Bello AM, Salum N, Katsman Y, Bareau MC, Branch DR, Kotra LP.. (2014) Structure-activity relationships of pyrazole derivatives as potential therapeutics for immune thrombocytopenias., 22 (9): [PMID:24685704] [10.1016/j.bmc.2014.03.016] |
Source
Source(2):