8-Benzyl-4-(benzylamino)-2-(propylthio)pteridin-7(8H)-one

ID: ALA4291082

PubChem CID: 145986437

Max Phase: Preclinical

Molecular Formula: C23H23N5OS

Molecular Weight: 417.54

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CCCSc1nc(NCc2ccccc2)c2ncc(=O)n(Cc3ccccc3)c2n1

Standard InChI:  InChI=1S/C23H23N5OS/c1-2-13-30-23-26-21(25-14-17-9-5-3-6-10-17)20-22(27-23)28(19(29)15-24-20)16-18-11-7-4-8-12-18/h3-12,15H,2,13-14,16H2,1H3,(H,25,26,27)

Standard InChI Key:  OOWSBQTXIBNMFO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   31.6675   -5.2681    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

  1. Parent:

    ALA4291082

    ---

Associated Targets(Human)

MKN-45 (2102 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MGC-803 (6426 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ECa-109 cell line (1254 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NCI-H1650 (1118 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: 417.54Molecular Weight (Monoisotopic): 417.1623AlogP: 4.35#Rotatable Bonds: 8
Polar Surface Area: 72.70Molecular Species: NEUTRALHBA: 7HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 3.27CX LogP: 5.40CX LogD: 5.40
Aromatic Rings: 4Heavy Atoms: 30QED Weighted: 0.34Np Likeness Score: -1.40

References

1. Li ZH, Zhao TQ, Liu XQ, Zhao B, Wang C, Geng PF, Cao YQ, Fu DJ, Jiang LP, Yu B, Liu HM..  (2018)  Synthesis and preliminary antiproliferative activity of new pteridin-7(8H)-one derivatives.,  143  [PMID:29113745] [10.1016/j.ejmech.2017.10.037]

Source