SID26657720

ID: ALA1733170

Chembl Id: CHEMBL1733170

PubChem CID: 2450527

Max Phase: Preclinical

Molecular Formula: C15H12N4O2

Molecular Weight: 280.29

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  N#CCC(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1

Standard InChI:  InChI=1S/C15H12N4O2/c16-8-7-14(20)18-12-5-3-11(4-6-12)15(21)19-13-2-1-9-17-10-13/h1-6,9-10H,7H2,(H,18,20)(H,19,21)

Standard InChI Key:  WSYVDQZVPBYTFO-UHFFFAOYSA-N

Alternative Forms

Associated Targets(Human)

GFER Tchem FAD-linked sulfhydryl oxidase ALR (1466 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CBX1 Tbio Chromobox protein homolog 1 (92434 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)

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

Calculated Properties

Molecular Weight: 280.29Molecular Weight (Monoisotopic): 280.0960AlogP: 2.19#Rotatable Bonds: 4
Polar Surface Area: 94.88Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 10.30CX Basic pKa: 4.37CX LogP: 1.04CX LogD: 1.03
Aromatic Rings: 2Heavy Atoms: 21QED Weighted: 0.90Np Likeness Score: -2.06

References

1. PubChem BioAssay data set, 

Source

Source(1):