ID: ALA5195718

Max Phase: Preclinical

Molecular Formula: C15H19N5O3S

Molecular Weight: 349.42

Associated Items:

Representations

Canonical SMILES:  Cn1c(SCC#CCN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C

Standard InChI:  InChI=1S/C15H19N5O3S/c1-18-11-12(19(2)14(22)17-13(11)21)16-15(18)24-10-4-3-5-20-6-8-23-9-7-20/h5-10H2,1-2H3,(H,17,21,22)

Standard InChI Key:  ROZHPJQFAMHKJJ-UHFFFAOYSA-N

Associated Targets(Human)

SNB-19 46794 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

MDA-MB-231 73002 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

HFF-1 186 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

C32 251 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 349.42Molecular Weight (Monoisotopic): 349.1209AlogP: -0.61#Rotatable Bonds: 3
Polar Surface Area: 85.15Molecular Species: NEUTRALHBA: 8HBD: 1
#RO5 Violations: 0HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.25CX Basic pKa: 5.76CX LogP: 0.71CX LogD: 0.70
Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.59Np Likeness Score: -1.95

References

1. Łowicki D, Przybylski P..  (2022)  Tandem construction of biological relevant aliphatic 5-membered N-heterocycles.,  235  [PMID:35344904] [10.1016/j.ejmech.2022.114303]

Source