ID: ALA1561549

Max Phase: Preclinical

Molecular Formula: C18H22N4OS

Molecular Weight: 342.47

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CC(Sc1nnc(C2CC2)n1C)C(=O)Nc1ccc2c(c1)CCC2

Standard InChI:  InChI=1S/C18H22N4OS/c1-11(24-18-21-20-16(22(18)2)13-6-7-13)17(23)19-15-9-8-12-4-3-5-14(12)10-15/h8-11,13H,3-7H2,1-2H3,(H,19,23)

Standard InChI Key:  PPJKWSIOEGCVSC-UHFFFAOYSA-N

Associated Targets(Human)

POLI Tchem DNA polymerase iota (116820 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GMNN Tbio Geminin (128009 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

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: 342.47Molecular Weight (Monoisotopic): 342.1514AlogP: 3.30#Rotatable Bonds: 5
Polar Surface Area: 59.81Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.82CX Basic pKa: 2.03CX LogP: 3.51CX LogD: 3.51
Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.85Np Likeness Score: -2.20

References

1. PubChem BioAssay data set, 

Source

Source(1):