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SID7966434

ID: ALA1544647

PubChem CID: 5308230

Max Phase: Preclinical

Molecular Formula: C21H26ClN5OS

Molecular Weight: 431.99

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CN1CCN(CCCNC(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)CC1

Standard InChI:  InChI=1S/C21H26ClN5OS/c1-25-10-12-27(13-11-25)9-3-8-23-20(28)18-14-17-19(24-26(2)21(17)29-18)15-4-6-16(22)7-5-15/h4-7,14H,3,8-13H2,1-2H3,(H,23,28)

Standard InChI Key:  BDBKSQZFDAPJNK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -3.3748    2.0468    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1040   -0.5328    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9047    1.5252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550   -1.3174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087   -0.9818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192    0.2877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4771    0.2877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9060   -0.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1155    0.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970   -0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224   -0.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902    0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366    0.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355    0.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9047    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3202    0.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640    1.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835   -2.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333    0.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9771    1.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617    1.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0481    0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7626    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1915    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4771   -0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9060    0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1915   -0.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6205   -0.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0
  2 10  1  0
  2 12  1  0
  3 15  2  0
  4  5  1  0
  4 10  1  0
  4 18  1  0
  5 11  2  0
  6 15  1  0
  6 22  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
  9 10  2  0
  9 11  1  0
  9 13  1  0
 11 14  1  0
 12 13  2  0
 12 15  1  0
 14 16  2  0
 14 17  1  0
 16 19  1  0
 17 20  2  0
 19 21  2  0
 20 21  1  0
 22 23  1  0
 23 24  1  0
 25 27  1  0
 26 28  1  0
M  END

Associated Targets(Human)

LMNA Tbio Prelamin-A/C (36751 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HTT Tchem Huntingtin (19182 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
AHR Tclin Aryl hydrocarbon receptor (1071 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
STAT3 Tchem Signal transducer and activator of transcription 3 (3313 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
STAT1 Tchem Signal transducer and activator of transcription 1-alpha/beta (808 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NR1I2 Tchem Pregnane X receptor (6667 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NPSR1 Tchem Neuropeptide S receptor (15785 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
POLB Tchem DNA polymerase beta (23632 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
FEN1 Tchem Flap endonuclease 1 (12055 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RCE1 Tchem Prenyl protein specific protease (365 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HepG2 (196354 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GMNN Tbio Geminin (128009 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RAD54L Tbio DNA repair and recombination protein RAD54-like (409 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GLP1R Tclin Glucagon-like peptide 1 receptor (111429 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
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
RAD52 Tchem DNA repair protein RAD52 homolog (856 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
RAD51 Tchem DNA repair protein RAD51 homolog 1 (504 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

lef Anthrax lethal factor (7585 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ampC Beta-lactamase AmpC (62480 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RCE1 CAAX prenyl protease 2 (349 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
STE24 CAAX prenyl protease 1 (95 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
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

Biocomponents

Calculated Properties

Molecular Weight: 431.99Molecular Weight (Monoisotopic): 431.1547AlogP: 3.32#Rotatable Bonds: 6
Polar Surface Area: 53.40Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 13.97CX Basic pKa: 8.05CX LogP: 3.33CX LogD: 2.59
Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.61Np Likeness Score: -2.02

References

1. PubChem BioAssay data set, 
2. PubChem BioAssay data set, 
3. PubChem BioAssay data set, 
4.  (2018)  Inhibitors of RAD52 Recombination Protein and Methods Using Same,