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ID: ALA4552833
Max Phase: Preclinical
Molecular Formula: C18H19N3O6S3
Molecular Weight: 469.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(NS(=O)(=O)c2cccs2)c(SC)c(/C=C/N2C(=O)CN(C)C2=O)c1O
Standard InChI: InChI=1S/C18H19N3O6S3/c1-20-10-14(22)21(18(20)24)7-6-11-16(23)13(27-2)9-12(17(11)28-3)19-30(25,26)15-5-4-8-29-15/h4-9,19,23H,10H2,1-3H3/b7-6+
Standard InChI Key: NCLWBEJHEFZLBO-VOTSOKGWSA-N
Associated Targets(Human)
NCI-H1975 4994 Activities
NCI-H226 44470 Activities
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A549 127892 Activities
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NCI-H1373 66 Activities
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Connector enhancer of kinase suppressor of ras 1 225 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 469.57 | Molecular Weight (Monoisotopic): 469.0436 | AlogP: 2.85 | #Rotatable Bonds: 7 |
| Polar Surface Area: 116.25 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.03 | CX Basic pKa: | CX LogP: 1.71 | CX LogD: 0.88 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.36 | Np Likeness Score: -1.09 |
References
| 1. (2018) Methods and compositions for inhibiting cnksr1, |
Source
Source(1):