ID: ALA4115275

Max Phase: Preclinical

Molecular Formula: C23H25N5O2S

Molecular Weight: 435.55

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCc2ccc3ccccc3c2)nc1

Standard InChI:  InChI=1S/C23H25N5O2S/c1-16-23(17(2)28(3)26-16)27-31(29,30)21-10-11-22(25-15-21)24-13-12-18-8-9-19-6-4-5-7-20(19)14-18/h4-11,14-15,27H,12-13H2,1-3H3,(H,24,25)

Standard InChI Key:  ADEBCOKWKQHELO-UHFFFAOYSA-N

Associated Targets(non-human)

Glycylpeptide N-tetradecanoyltransferase 506 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

Properties

Molecular Weight: 435.55Molecular Weight (Monoisotopic): 435.1729AlogP: 4.04#Rotatable Bonds: 7
Polar Surface Area: 88.91Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 6.58CX Basic pKa: 3.04CX LogP: 3.07CX LogD: 2.43
Aromatic Rings: 4Heavy Atoms: 31QED Weighted: 0.46Np Likeness Score: -1.71

References

1.  (2015)  N-myristoyl transferase inhibitors, 

Source

Source(1):