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ID: ALA4293825
Max Phase: Preclinical
Molecular Formula: C14H9NO6S2
Molecular Weight: 351.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1ccoc2c3c(cc(NS(=O)(=O)c4cccs4)c12)OCO3
Standard InChI: InChI=1S/C14H9NO6S2/c16-9-3-4-19-14-12(9)8(6-10-13(14)21-7-20-10)15-23(17,18)11-2-1-5-22-11/h1-6,15H,7H2
Standard InChI Key: SAGSAESMVBMFHH-UHFFFAOYSA-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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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: 351.36 | Molecular Weight (Monoisotopic): 350.9871 | AlogP: 2.38 | #Rotatable Bonds: 3 |
| Polar Surface Area: 94.84 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.85 | CX Basic pKa: | CX LogP: 1.73 | CX LogD: 0.87 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.78 | Np Likeness Score: -0.92 |
References
| 1. (2016) Compounds, compositions and methods for inhibiting cnksr1, |
| 2. (2016) Compounds, compositions and methods for inhibiting cnksr1, |
Source
Source(1):