SID46501116

ID: ALA1435056

Chembl Id: CHEMBL1435056

PubChem CID: 23641026

Max Phase: Preclinical

Molecular Formula: C20H15N3O

Molecular Weight: 313.36

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  N#CCCCC#Cc1ccc2c(c1)COc1c3ccccc3nn1-2

Standard InChI:  InChI=1S/C20H15N3O/c21-12-6-2-1-3-7-15-10-11-19-16(13-15)14-24-20-17-8-4-5-9-18(17)22-23(19)20/h4-5,8-11,13H,1-2,6,14H2

Standard InChI Key:  ZDKLPRPRLAMCPI-UHFFFAOYSA-N

Associated Targets(Human)

RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Hsf1 Heat shock factor protein 1 (5445 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasmodium falciparum (966862 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Luciferin 4-monooxygenase (162 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Luciferin 4-monooxygenase (66902 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
vpr Aberrant vpr protein (14595 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

Calculated Properties

Molecular Weight: 313.36Molecular Weight (Monoisotopic): 313.1215AlogP: 3.96#Rotatable Bonds: 2
Polar Surface Area: 50.84Molecular Species: NEUTRALHBA: 4HBD:
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 0.94CX LogP: 4.18CX LogD: 4.18
Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.53Np Likeness Score: -0.49

References

1. PubChem BioAssay data set, 

Source

Source(1):