Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4874280
Max Phase: Preclinical
Molecular Formula: C12H14N4O4S2
Molecular Weight: 342.40
Molecule Type: Unknown
Associated Items:
ID: ALA4874280
Max Phase: Preclinical
Molecular Formula: C12H14N4O4S2
Molecular Weight: 342.40
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(O)CSc1nc(NC23CC(C2)C3)nc(SCC(=O)O)n1
Standard InChI: InChI=1S/C12H14N4O4S2/c17-7(18)4-21-10-13-9(16-12-1-6(2-12)3-12)14-11(15-10)22-5-8(19)20/h6H,1-5H2,(H,17,18)(H,19,20)(H,13,14,15,16)
Standard InChI Key: YHRZQRJLMWLIMO-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: 342.40 | Molecular Weight (Monoisotopic): 342.0456 | AlogP: 1.19 | #Rotatable Bonds: 8 |
Polar Surface Area: 125.30 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
#RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 2.97 | CX Basic pKa: 2.26 | CX LogP: 0.81 | CX LogD: -5.30 |
Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.59 | Np Likeness Score: -0.83 |
1. Sprague DJ, Getschman AE, Fenske TG, Volkman BF, Smith BC.. (2021) Trisubstituted 1,3,5-Triazines: The First Ligands of the sY12-Binding Pocket on Chemokine CXCL12., 12 (11.0): [PMID:34795867] [10.1021/acsmedchemlett.1c00388] |
Source(1):