SID24391941

ID: ALA1341870

PubChem CID: 16014365

Max Phase: Preclinical

Molecular Formula: C17H16ClN5O3S2

Molecular Weight: 437.93

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)c1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)s1

Standard InChI:  InChI=1S/C17H16ClN5O3S2/c1-10(2)15-22-23-16(27-15)21-14(24)13-12(18)8-19-17(20-13)28(25,26)9-11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3,(H,21,23,24)

Standard InChI Key:  FRPHBGGZDJABEY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -0.6217   -0.8457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6602   -0.5007    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550    2.8674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5740    0.3198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464   -1.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711    0.5754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548    0.0805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5042   -1.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3849    1.4154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9250    2.0828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799    2.8674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397   -0.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343   -0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1988   -0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494    0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4807   -0.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837   -1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000    2.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9656   -1.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125    3.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125    4.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861   -0.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300   -1.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2710   -1.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1150   -2.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9354   -2.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2269    4.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2020    4.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0
  2  4  2  0
  2  5  2  0
  2 12  1  0
  2 16  1  0
  3 18  1  0
  3 20  1  0
  6 15  2  0
  7 12  1  0
  7 13  2  0
  8 12  2  0
  8 17  1  0
  9 15  1  0
  9 18  1  0
 10 11  1  0
 10 18  2  0
 11 20  2  0
 13 14  1  0
 13 15  1  0
 14 17  2  0
 16 19  1  0
 19 22  2  0
 19 23  1  0
 20 21  1  0
 21 27  1  0
 21 28  1  0
 22 24  1  0
 23 25  2  0
 24 26  2  0
 25 26  1  0
M  END

Associated Targets(Human)

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
microRNA 21 (64692 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MAPT Tclin Microtubule-associated protein tau (95507 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
VDR Tclin Vitamin D receptor (26531 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SLC5A7 Tchem High-affinity choline transporter (1462 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
POLI Tchem DNA polymerase iota (116820 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HepG2 (196354 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HEK293 (82097 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HSPA5 Tchem 78 kDa glucose-regulated protein (3319 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GMNN Tbio Geminin (128009 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ATXN2 Tbio Ataxin-2 (54410 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ABCB6 Tbio ATP-binding cassette sub-family B member 6, mitochondrial (20 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 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
RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Saccharomyces cerevisiae (19171 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rorc Nuclear receptor ROR-gamma (89407 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TGR Thioredoxin glutathione reductase (28579 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Kcnq2 Voltage-gated potassium channel subunit Kv7.2 (268 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
FTL Ferritin light chain (43324 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ampC Beta-lactamase AmpC (62480 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
dnaB Replicative DNA helicase (4206 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
recA Protein RecA (2211 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Dengue virus type 2 NS3 protein (2214 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Luciferin 4-monooxygenase (66902 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Vero (26788 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: 437.93Molecular Weight (Monoisotopic): 437.0383AlogP: 3.33#Rotatable Bonds: 6
Polar Surface Area: 114.80Molecular Species: ACIDHBA: 8HBD: 1
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 6.05CX Basic pKa: CX LogP: 3.35CX LogD: 2.31
Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.59Np Likeness Score: -2.40

References

1. PubChem BioAssay data set, 
2. PubChem BioAssay data set, 

Source

Source(1):