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ID: ALA4282291
Max Phase: Preclinical
Molecular Formula: C18H20N2O7S2
Molecular Weight: 440.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(/C=C/C(=O)NCC(C)O)c(NS(=O)(=O)c2cccs2)cc2c1OCO2
Standard InChI: InChI=1S/C18H20N2O7S2/c1-11(21)9-19-15(22)6-5-12-13(20-29(23,24)16-4-3-7-28-16)8-14-18(17(12)25-2)27-10-26-14/h3-8,11,20-21H,9-10H2,1-2H3,(H,19,22)/b6-5+
Standard InChI Key: SHZVLTZSNDWCMV-AATRIKPKSA-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: 440.50 | Molecular Weight (Monoisotopic): 440.0712 | AlogP: 1.80 | #Rotatable Bonds: 8 |
| Polar Surface Area: 123.19 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.08 | CX Basic pKa: | CX LogP: 1.18 | CX LogD: 0.37 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.53 | Np Likeness Score: -0.84 |
References
| 1. (2016) Compounds, compositions and methods for inhibiting cnksr1, |
| 2. (2016) Compounds, compositions and methods for inhibiting cnksr1, |
Source
Source(1):