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ID: ALA4278147
Max Phase: Preclinical
Molecular Formula: C18H18N2O6S2
Molecular Weight: 422.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(/C=C/C(=O)NC2CC2)c(NS(=O)(=O)c2cccs2)cc2c1OCO2
Standard InChI: InChI=1S/C18H18N2O6S2/c1-24-17-12(6-7-15(21)19-11-4-5-11)13(9-14-18(17)26-10-25-14)20-28(22,23)16-3-2-8-27-16/h2-3,6-9,11,20H,4-5,10H2,1H3,(H,19,21)/b7-6+
Standard InChI Key: XYWWXFDZBMSDJJ-VOTSOKGWSA-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: 422.48 | Molecular Weight (Monoisotopic): 422.0606 | AlogP: 2.58 | #Rotatable Bonds: 7 |
| Polar Surface Area: 102.96 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.08 | CX Basic pKa: | CX LogP: 1.92 | CX LogD: 1.11 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.67 | Np Likeness Score: -1.12 |
References
| 1. (2016) Compounds, compositions and methods for inhibiting cnksr1, |
| 2. (2016) Compounds, compositions and methods for inhibiting cnksr1, |
Source
Source(1):