SID92764650

ID: ALA1735740

Chembl Id: CHEMBL1735740

PubChem CID: 45281056

Max Phase: Preclinical

Molecular Formula: C24H28N4O6

Molecular Weight: 468.51

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc(NCCCn2ccc(NC(=O)OCc3ccccc3)nc2=O)cc(OC)c1OC

Standard InChI:  InChI=1S/C24H28N4O6/c1-31-19-14-18(15-20(32-2)22(19)33-3)25-11-7-12-28-13-10-21(26-23(28)29)27-24(30)34-16-17-8-5-4-6-9-17/h4-6,8-10,13-15,25H,7,11-12,16H2,1-3H3,(H,26,27,29,30)

Standard InChI Key:  MBDOFGFXXCRWDQ-UHFFFAOYSA-N

Associated Targets(Human)

G6PD Tchem Glucose-6-phosphate 1-dehydrogenase (778 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

G6PD-6PGL Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (1761 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: 468.51Molecular Weight (Monoisotopic): 468.2009AlogP: 3.52#Rotatable Bonds: 11
Polar Surface Area: 112.94Molecular Species: NEUTRALHBA: 9HBD: 2
#RO5 Violations: HBA (Lipinski): 10HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 9.91CX Basic pKa: 5.11CX LogP: 2.12CX LogD: 2.12
Aromatic Rings: 3Heavy Atoms: 34QED Weighted: 0.41Np Likeness Score: -0.98

References

1. PubChem BioAssay data set, 

Source

Source(1):