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ID: ALA4451129
Max Phase: Preclinical
Molecular Formula: C14H13NO6S3
Molecular Weight: 387.46
Molecule Type: Unknown
Associated Items:
ID: ALA4451129
Max Phase: Preclinical
Molecular Formula: C14H13NO6S3
Molecular Weight: 387.46
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CSc1c(NS(=O)(=O)c2cccs2)cc(O)c(O)c1/C=C/C(=O)O
Standard InChI: InChI=1S/C14H13NO6S3/c1-22-14-8(4-5-11(17)18)13(19)10(16)7-9(14)15-24(20,21)12-3-2-6-23-12/h2-7,15-16,19H,1H3,(H,17,18)/b5-4+
Standard InChI Key: JQYSICRLEJDGSG-SNAWJCMRSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 387.46 | Molecular Weight (Monoisotopic): 386.9905 | AlogP: 2.78 | #Rotatable Bonds: 6 |
Polar Surface Area: 123.93 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
#RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 2.73 | CX Basic pKa: | CX LogP: 2.59 | CX LogD: -1.74 |
Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.26 | Np Likeness Score: -0.82 |
1. (2018) Methods and compositions for inhibiting cnksr1, |
Source(1):