ID: ALA1471409

Max Phase: Preclinical

Molecular Formula: C15H30N4O2S

Molecular Weight: 330.50

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  S=C(NCCCN1CCOCC1)NCCCN1CCOCC1

Standard InChI:  InChI=1S/C15H30N4O2S/c22-15(16-3-1-5-18-7-11-20-12-8-18)17-4-2-6-19-9-13-21-14-10-19/h1-14H2,(H2,16,17,22)

Standard InChI Key:  DMJQQHJNZVGDJV-UHFFFAOYSA-N

Associated Targets(Human)

15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Dual specificity protein phosphatase 3 1161 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Vitamin D receptor 26531 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Chromobox protein homolog 1 92434 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Regulator of G-protein signaling 4 13867 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Polyadenylate-binding protein 1 2615 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Serine/threonine-protein kinase PLK1 28605 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Dual specificity protein phosphatase 6 459 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

4'-phosphopantetheinyl transferase ffp 24982 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Putative fructose-1,6-bisphosphate aldolase 15559 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

6-phospho-1-fructokinase 7870 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Putative uncharacterized protein 6616 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 330.50Molecular Weight (Monoisotopic): 330.2089AlogP: -0.10#Rotatable Bonds: 8
Polar Surface Area: 49.00Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 7.14CX LogP: -0.31CX LogD: -0.52
Aromatic Rings: 0Heavy Atoms: 22QED Weighted: 0.48Np Likeness Score: -1.38

References

1. PubChem BioAssay data set, 

Source

Source(1):