ID: ALA1417176

Max Phase: Preclinical

Molecular Formula: C17H17ClN4

Molecular Weight: 312.80

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Clc1ccc(-c2nc3cnccn3c2NC2CCCC2)cc1

Standard InChI:  InChI=1S/C17H17ClN4/c18-13-7-5-12(6-8-13)16-17(20-14-3-1-2-4-14)22-10-9-19-11-15(22)21-16/h5-11,14,20H,1-4H2

Standard InChI Key:  PRWYOJRMGLXQPG-UHFFFAOYSA-N

Associated Targets(Human)

Lysine-specific demethylase 4D-like 40243 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Microtubule-associated protein tau 95507 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Aldehyde dehydrogenase 1A1 77053 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Lysosomal alpha-glucosidase 35701 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Nuclear factor erythroid 2-related factor 2 95332 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

FAD-linked sulfhydryl oxidase ALR 1466 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Voltage-gated T-type calcium channel alpha-1H subunit 1913 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Importin subunit beta-1/Snurportin-1 25097 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Chromobox protein homolog 1 92434 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Geminin 128009 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Sphingomyelin phosphodiesterase 13561 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Ataxin-2 54410 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Glucagon-like peptide 1 receptor 111429 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Tyrosyl-DNA phosphodiesterase 1 345557 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

TAR DNA-binding protein 43 40113 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Nonstructural protein 1 33327 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Ferritin light chain 43324 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Beta-lactamase AmpC 62480 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: 312.80Molecular Weight (Monoisotopic): 312.1142AlogP: 4.40#Rotatable Bonds: 3
Polar Surface Area: 42.22Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 3.62CX LogP: 3.10CX LogD: 3.10
Aromatic Rings: 3Heavy Atoms: 22QED Weighted: 0.78Np Likeness Score: -1.76

References

1. PubChem BioAssay data set, 

Source

Source(1):