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ID: ALA4294863
Max Phase: Preclinical
Molecular Formula: C16H12N2O6S4
Molecular Weight: 456.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(/C=C2\SC(=S)NC2=O)c(NS(=O)(=O)c2cccs2)cc2c1OCO2
Standard InChI: InChI=1S/C16H12N2O6S4/c1-22-13-8(5-11-15(19)17-16(25)27-11)9(6-10-14(13)24-7-23-10)18-28(20,21)12-3-2-4-26-12/h2-6,18H,7H2,1H3,(H,17,19,25)/b11-5-
Standard InChI Key: LOLHDUFUMYBLBZ-WZUFQYTHSA-N
Associated Targets(Human)
Connector enhancer of kinase suppressor of ras 1 225 Activities
NCI-H661 425 Activities
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NCI-H226 44470 Activities
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NCI-H1975 4994 Activities
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HCC95 53 Activities
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NCI-H1993 343 Activities
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A549 127892 Activities
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NCI-H157 619 Activities
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HCC515 29 Activities
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NCI-H1944 22 Activities
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NCI-H1373 66 Activities
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HCC44 31 Activities
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NCI-H1792 313 Activities
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NCI-H23 49055 Activities
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NCI-H2122 340 Activities
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NSCLC 640 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: 456.55 | Molecular Weight (Monoisotopic): 455.9578 | AlogP: 2.78 | #Rotatable Bonds: 5 |
| Polar Surface Area: 102.96 | Molecular Species: ACID | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.90 | CX Basic pKa: | CX LogP: 2.64 | CX LogD: 0.00 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.52 | Np Likeness Score: -1.59 |
References
| 1. (2016) Compounds, compositions and methods for inhibiting cnksr1, |
| 2. (2016) Compounds, compositions and methods for inhibiting cnksr1, |
Source
Source(1):