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ID: ALA4277811
Max Phase: Preclinical
Molecular Formula: C20H18N2O7S2
Molecular Weight: 462.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(/C=C/C(=O)NCc2ccco2)c(NS(=O)(=O)c2cccs2)cc2c1OCO2
Standard InChI: InChI=1S/C20H18N2O7S2/c1-26-19-14(6-7-17(23)21-11-13-4-2-8-27-13)15(10-16-20(19)29-12-28-16)22-31(24,25)18-5-3-9-30-18/h2-10,22H,11-12H2,1H3,(H,21,23)/b7-6+
Standard InChI Key: WHWQGQPXWAFMHG-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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NCI-H1573 108 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: 462.51 | Molecular Weight (Monoisotopic): 462.0555 | AlogP: 3.21 | #Rotatable Bonds: 8 |
| Polar Surface Area: 116.10 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.08 | CX Basic pKa: | CX LogP: 2.24 | CX LogD: 1.43 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.49 | Np Likeness Score: -1.35 |
References
| 1. (2016) Compounds, compositions and methods for inhibiting cnksr1, |
| 2. (2016) Compounds, compositions and methods for inhibiting cnksr1, |
Source
Source(1):