SID14745372

ID: ALA1403485

Chembl Id: CHEMBL1403485

Cas Number: 389811-82-9

PubChem CID: 4035890

Max Phase: Preclinical

Molecular Formula: C17H15ClN2O3

Molecular Weight: 330.77

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC1Cc2ccccc2N1C(=O)COC(=O)c1cccnc1Cl

Standard InChI:  InChI=1S/C17H15ClN2O3/c1-11-9-12-5-2-3-7-14(12)20(11)15(21)10-23-17(22)13-6-4-8-19-16(13)18/h2-8,11H,9-10H2,1H3

Standard InChI Key:  WHXYUIRFSBKECB-UHFFFAOYSA-N

Associated Targets(Human)

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 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)

FTL Ferritin light chain (43324 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ampC Beta-lactamase AmpC (62480 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasmodium falciparum (966862 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Luciferin 4-monooxygenase (66902 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: 330.77Molecular Weight (Monoisotopic): 330.0771AlogP: 2.87#Rotatable Bonds: 3
Polar Surface Area: 59.50Molecular Species: NEUTRALHBA: 4HBD:
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 0.66CX LogP: 2.82CX LogD: 2.82
Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.64Np Likeness Score: -1.51

References

1. PubChem BioAssay data set, 

Source

Source(1):