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ID: ALA4286687
Max Phase: Preclinical
Molecular Formula: C16H17NO6S2
Molecular Weight: 383.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(/C=C/CO)c(NS(=O)(=O)c2cccs2)cc2c1OCCO2
Standard InChI: InChI=1S/C16H17NO6S2/c1-21-15-11(4-2-6-18)12(10-13-16(15)23-8-7-22-13)17-25(19,20)14-5-3-9-24-14/h2-5,9-10,17-18H,6-8H2,1H3/b4-2+
Standard InChI Key: BSMDAUQLPHBUFL-DUXPYHPUSA-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
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Properties
| Molecular Weight: 383.45 | Molecular Weight (Monoisotopic): 383.0497 | AlogP: 2.33 | #Rotatable Bonds: 6 |
| Polar Surface Area: 94.09 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.10 | CX Basic pKa: | CX LogP: 1.61 | CX LogD: 0.80 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.80 | Np Likeness Score: -0.76 |
References
| 1. (2016) Compounds, compositions and methods for inhibiting cnksr1, |
| 2. (2016) Compounds, compositions and methods for inhibiting cnksr1, |
Source
Source(1):