SID17407958

ID: ALA3193508

Cas Number: 1164549-87-4

PubChem CID: 3098751

Max Phase: Preclinical

Molecular Formula: C22H18N2OS

Molecular Weight: 358.47

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C1C(Cc2ccccc2)S/C(=N\c2ccccc2)N1c1ccccc1

Standard InChI:  InChI=1S/C22H18N2OS/c25-21-20(16-17-10-4-1-5-11-17)26-22(23-18-12-6-2-7-13-18)24(21)19-14-8-3-9-15-19/h1-15,20H,16H2/b23-22-

Standard InChI Key:  YRGIXGZBFRNAQP-FCQUAONHSA-N

Molfile:  

     RDKit          2D

 26 29  0  0  1  0  0  0  0  0999 V2000
    1.3786   -3.8595    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460   -3.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372   -5.2929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498   -6.4949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372   -5.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8056   -3.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2151   -6.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057   -7.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6926   -6.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5420   -6.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6722   -9.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6591   -7.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322   -7.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427   -4.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1489   -8.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9229   -7.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333   -4.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234   -5.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0
  1  7  1  0
  2  6  2  0
  3  5  1  0
  3  6  1  0
  3  8  1  0
  4  5  2  0
  4 12  1  0
  6  7  1  0
  7  9  1  0
  8 10  2  0
  8 11  1  0
  9 13  1  0
 10 14  1  0
 11 15  2  0
 12 16  2  0
 12 17  1  0
 13 18  2  0
 13 19  1  0
 14 20  2  0
 15 20  1  0
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 17 22  2  0
 18 23  1  0
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 24 26  1  0
M  END

Associated Targets(Human)

TSG101 Tbio Tumor susceptibility gene 101 protein (2874 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Plasmodium falciparum (966862 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: 358.47Molecular Weight (Monoisotopic): 358.1140AlogP: 5.07#Rotatable Bonds: 4
Polar Surface Area: 32.67Molecular Species: NEUTRALHBA: 3HBD:
#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 0.75CX LogP: 5.89CX LogD: 5.89
Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.65Np Likeness Score: -0.95

References

1. PubChem BioAssay data set, 

Source

Source(1):