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ID: ALA4561494
Max Phase: Preclinical
Molecular Formula: C22H20N4O4S2
Molecular Weight: 468.56
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2csc(Cn3nc(CC(=O)NS(C)(=O)=O)c4ccccc4c3=O)n2)cc1
Standard InChI: InChI=1S/C22H20N4O4S2/c1-14-7-9-15(10-8-14)19-13-31-21(23-19)12-26-22(28)17-6-4-3-5-16(17)18(24-26)11-20(27)25-32(2,29)30/h3-10,13H,11-12H2,1-2H3,(H,25,27)
Standard InChI Key: VPMAGILRVBXZJD-UHFFFAOYSA-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: 468.56 | Molecular Weight (Monoisotopic): 468.0926 | AlogP: 2.50 | #Rotatable Bonds: 6 |
| Polar Surface Area: 111.02 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.02 | CX Basic pKa: 2.09 | CX LogP: 2.55 | CX LogD: 1.69 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.47 | Np Likeness Score: -1.79 |
References
| 1. (2018) Methods and compositions for inhibiting cnksr1, |
Source
Source(1):