SID47198546

ID: ALA1487949

Chembl Id: CHEMBL1487949

PubChem CID: 2886682

Max Phase: Preclinical

Molecular Formula: C16H21NO

Molecular Weight: 243.35

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc(C)c(NC(=O)C2CC3CCC2C3)c1

Standard InChI:  InChI=1S/C16H21NO/c1-10-3-4-11(2)15(7-10)17-16(18)14-9-12-5-6-13(14)8-12/h3-4,7,12-14H,5-6,8-9H2,1-2H3,(H,17,18)

Standard InChI Key:  VMNUJZBAOUTBFJ-UHFFFAOYSA-N

Associated Targets(Human)

ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KCNQ4 Tclin Voltage-gated potassium channel subunit Kv7.4 (100 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
Kcnq2 Potassium voltage-gated channel subfamily KQT member 2/member 3 (14 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Kcnq2 Voltage-gated potassium channel subunit Kv7.2 (268 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: 243.35Molecular Weight (Monoisotopic): 243.1623AlogP: 3.68#Rotatable Bonds: 2
Polar Surface Area: 29.10Molecular Species: NEUTRALHBA: 1HBD: 1
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 4.02CX LogD: 4.02
Aromatic Rings: 1Heavy Atoms: 18QED Weighted: 0.84Np Likeness Score: -1.42

References

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

Source

Source(1):