SID87544602

ID: ALA1705734

Chembl Id: CHEMBL1705734

PubChem CID: 17608985

Max Phase: Preclinical

Molecular Formula: C18H18N2

Molecular Weight: 262.36

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Nc1ccc2c(c1)C1C=CCC1C(c1ccccc1)N2

Standard InChI:  InChI=1S/C18H18N2/c19-13-9-10-17-16(11-13)14-7-4-8-15(14)18(20-17)12-5-2-1-3-6-12/h1-7,9-11,14-15,18,20H,8,19H2

Standard InChI Key:  TYPNMGOVFQIUNI-UHFFFAOYSA-N

Associated Targets(Human)

SAE1 Tbio SUMO E1/E2 (116 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: 262.36Molecular Weight (Monoisotopic): 262.1470AlogP: 4.10#Rotatable Bonds: 1
Polar Surface Area: 38.05Molecular Species: NEUTRALHBA: 2HBD: 2
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 5.81CX LogP: 3.16CX LogD: 3.15
Aromatic Rings: 2Heavy Atoms: 20QED Weighted: 0.60Np Likeness Score: -0.33

References

1. PubChem BioAssay data set, 

Source

Source(1):