Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5090957
Max Phase: Preclinical
Molecular Formula: C23H17ClN6O4S
Molecular Weight: 508.95
Molecule Type: Unknown
Associated Items:
ID: ALA5090957
Max Phase: Preclinical
Molecular Formula: C23H17ClN6O4S
Molecular Weight: 508.95
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC1=C(C(=O)Nc2ncc(C(=O)O)s2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
Standard InChI: InChI=1S/C23H17ClN6O4S/c1-11-17(19(31)29-23-25-10-16(35-23)20(32)33)18(12-6-2-3-7-13(12)24)28-21(26-11)30-22-27-14-8-4-5-9-15(14)34-22/h2-10,18H,1H3,(H,32,33)(H,25,29,31)(H2,26,27,28,30)
Standard InChI Key: AUEWAHXMKAVVPA-UHFFFAOYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 508.95 | Molecular Weight (Monoisotopic): 508.0721 | AlogP: 4.66 | #Rotatable Bonds: 5 |
Polar Surface Area: 141.74 | Molecular Species: ACID | HBA: 9 | HBD: 4 |
#RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 3.21 | CX Basic pKa: 3.82 | CX LogP: 3.17 | CX LogD: 0.54 |
Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.30 | Np Likeness Score: -1.32 |
1. (2021) Galactokinase inhibitors, |
Source(1):