ID: ALA1600599

Max Phase: Preclinical

Molecular Formula: C23H24N4O3

Molecular Weight: 404.47

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  COc1cc(OC)cc(C(=O)NCCNc2nc3cc(C)cc(C)c3cc2C#N)c1

Standard InChI:  InChI=1S/C23H24N4O3/c1-14-7-15(2)20-11-17(13-24)22(27-21(20)8-14)25-5-6-26-23(28)16-9-18(29-3)12-19(10-16)30-4/h7-12H,5-6H2,1-4H3,(H,25,27)(H,26,28)

Standard InChI Key:  LBKJRDXDDKJTEG-UHFFFAOYSA-N

Associated Targets(Human)

Nuclear factor erythroid 2-related factor 2 95332 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Importin subunit alpha-2 14 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

ATPase family AAA domain-containing protein 5 122566 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Importin subunit beta-1/Snurportin-1 25097 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

Mothers against decapentaplegic homolog 3 68039 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

Glucagon-like peptide 1 receptor 111429 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Tyrosyl-DNA phosphodiesterase 1 345557 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Muscleblind-like protein 1 34431 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Plasmodium falciparum 966862 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: 404.47Molecular Weight (Monoisotopic): 404.1848AlogP: 3.58#Rotatable Bonds: 7
Polar Surface Area: 96.27Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 3.15CX LogP: 3.64CX LogD: 3.64
Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.58Np Likeness Score: -1.45

References

1. PubChem BioAssay data set, 
2. PubChem BioAssay data set, 

Source

Source(1):