SID26736102

ID: ALA1554357

Chembl Id: CHEMBL1554357

PubChem CID: 16749993

Max Phase: Preclinical

Molecular Formula: C18H18N2O2S

Molecular Weight: 326.42

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCN(CC)C(=O)c1cccc(-n2sc3ccccc3c2=O)c1

Standard InChI:  InChI=1S/C18H18N2O2S/c1-3-19(4-2)17(21)13-8-7-9-14(12-13)20-18(22)15-10-5-6-11-16(15)23-20/h5-12H,3-4H2,1-2H3

Standard InChI Key:  QZVBUWOFZBVHHN-UHFFFAOYSA-N

Alternative Forms

Associated Targets(non-human)

mvaD Diphosphomevalonate decarboxylase (28 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: 326.42Molecular Weight (Monoisotopic): 326.1089AlogP: 3.53#Rotatable Bonds: 4
Polar Surface Area: 42.31Molecular Species: NEUTRALHBA: 4HBD:
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 3.25CX LogD: 3.25
Aromatic Rings: 3Heavy Atoms: 23QED Weighted: 0.74Np Likeness Score: -1.65

References

1. PubChem BioAssay data set, 

Source

Source(1):