Bis-[4-methoxy-3-[3-(4-fluorophenyl)-2-methyl-6-(4-methylphenyl)-3,3a,5,6-tetrahydro-2H-pyrazolo[3,4-d][1,3]thiazol-5-yl]phenyl]methane

ID: ALA2251672

PubChem CID: 44179537

Max Phase: Preclinical

Molecular Formula: C51H48F2N6O2S2

Molecular Weight: 879.11

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(Cc2ccc(OC)c(C3SC4C(=NN(C)C4c4ccc(F)cc4)N3c3ccc(C)cc3)c2)cc1C1SC2C(=NN(C)C2c2ccc(F)cc2)N1c1ccc(C)cc1

Standard InChI:  InChI=1S/C51H48F2N6O2S2/c1-30-7-21-38(22-8-30)58-48-46(44(56(3)54-48)34-13-17-36(52)18-14-34)62-50(58)40-28-32(11-25-42(40)60-5)27-33-12-26-43(61-6)41(29-33)51-59(39-23-9-31(2)10-24-39)49-47(63-51)45(57(4)55-49)35-15-19-37(53)20-16-35/h7-26,28-29,44-47,50-51H,27H2,1-6H3

Standard InChI Key:  HBENBUFKEQNFSS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 63 72  0  0  0  0  0  0  0  0999 V2000
   15.9917  -16.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3211  -17.8872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7114  -15.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2780  -15.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1322  -15.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2731  -14.7282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8957  -11.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0571  -16.1269    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.5508  -17.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9916  -13.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5617  -15.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9520  -13.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4256  -16.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3040  -15.6580    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.5446  -18.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5929  -11.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5696  -10.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5315  -18.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5586  -16.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8449  -10.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2665  -17.2029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7202  -14.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5740  -12.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8784  -12.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3204  -13.4228    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.5402  -16.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9869  -11.3637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8492  -16.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3265  -17.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2719  -16.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9893  -10.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0464  -17.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8415  -14.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4169  -10.2913    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7008  -12.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1160  -18.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8774  -15.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8307  -18.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1385  -15.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3993  -18.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4887  -16.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4026  -12.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9899  -14.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1275  -13.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5609  -15.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7086  -15.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6578  -11.8473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4790  -13.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8964  -14.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7435  -17.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2707  -13.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0671  -16.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6569  -13.4177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3142  -11.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8520  -15.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1705  -11.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1430  -10.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1350  -15.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2791  -15.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5655  -14.7328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9811  -18.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8407  -17.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1239  -17.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 47 27  1  0
 49 22  1  0
 22 44  2  0
 29 26  1  0
 53 48  1  0
 26  8  1  0
  9 62  2  0
 52 50  2  0
  4  1  1  0
 15  9  1  0
 39 28  2  0
 27 54  1  0
 43 59  1  0
 30 21  1  0
  3 13  1  0
 37 58  2  0
 45 33  1  0
 24 48  1  0
 20 57  2  0
 21  9  1  0
 46 43  2  0
 16 17  2  0
 10 53  1  0
 23 25  1  0
 18  2  1  0
 44 12  1  0
 21 32  1  0
  7 16  1  0
 33  5  2  0
 62 63  1  0
 41 19  2  0
 27 31  1  0
  2 61  1  0
 45  6  1  0
  1  3  2  0
 53 42  1  0
 59  4  2  0
 26 32  1  0
 59 60  1  0
 19 14  1  0
 25 10  1  0
  8 30  1  0
 11 30  1  0
 57 56  1  0
 60 55  1  0
 44 35  1  0
  2 29  1  0
 29 52  1  0
 38 15  2  0
 36 38  1  0
 32 18  2  0
 28 11  1  0
 54 23  1  0
 50 41  1  0
 54 16  1  0
 58 52  1  0
 23 42  1  0
 57 34  1  0
  3 46  1  0
 36 40  1  0
 42 47  2  0
 48 49  2  0
  6 51  1  0
  5 39  1  0
 56  7  2  0
 17 20  1  0
 19 37  1  0
 13 39  1  0
 63 36  2  0
 43 10  1  0
 11 45  2  0
 35 24  2  0
M  END

Associated Targets(non-human)

Trichophyton mentagrophytes (4846 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Trichophyton rubrum (3646 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Aspergillus fumigatus (16427 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Candida albicans (78123 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Chromobacterium violaceum (349 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Klebsiella aerogenes (4963 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudomonas aeruginosa (123386 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Lysinibacillus sphaericus (157 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Bacillus subtilis (32866 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Caenorhabditis elegans (1055 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Ditylenchus myceliophagus (27 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

Biocomponents

Calculated Properties

Molecular Weight: 879.11Molecular Weight (Monoisotopic): 878.3248AlogP: 11.43#Rotatable Bonds: 10
Polar Surface Area: 56.14Molecular Species: NEUTRALHBA: 10HBD:
#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): #RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 0.46CX LogP: 11.50CX LogD: 11.50
Aromatic Rings: 6Heavy Atoms: 63QED Weighted: 0.13Np Likeness Score: -0.33

References

1. Sanjeeva Reddy C, Srinivas A, Nagaraj A..  (2009)  Synthesis, nematicidal and antimicrobial properties of Bis-[4-methoxy-3-[3-(4-fluorophenyl)-6-(4-methylphenyl)-2(aryl)-tetrahydro-2H-pyrazolo[3,4-d]thiazol-5-yl]phenyl]methanes.,  57  (7): [PMID:19571412] [10.1248/cpb.57.685]

Source