ID: ALA4874280

Max Phase: Preclinical

Molecular Formula: C12H14N4O4S2

Molecular Weight: 342.40

Molecule Type: Unknown

Associated Items:

Representations

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

Associated Targets(Human)

Stromal cell-derived factor 1 156 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 342.40Molecular Weight (Monoisotopic): 342.0456AlogP: 1.19#Rotatable Bonds: 8
Polar Surface Area: 125.30Molecular Species: ACIDHBA: 8HBD: 3
#RO5 Violations: 0HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): 0
CX Acidic pKa: 2.97CX Basic pKa: 2.26CX LogP: 0.81CX LogD: -5.30
Aromatic Rings: 1Heavy Atoms: 22QED Weighted: 0.59Np Likeness Score: -0.83

References

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