1-(4-(2-((5-chloro-6-phenylfuro[2,3-d]pyrimidin-4-yl)amino)ethyl)phenyl)-3-(2-((dimethylamino)methyl)phenyl)urea

ID: ALA4162506

Cas Number: 1192754-06-5

PubChem CID: 44250391

Max Phase: Preclinical

Molecular Formula: C30H29ClN6O2

Molecular Weight: 541.06

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CN(C)Cc1ccccc1NC(=O)Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(Cl)c23)cc1

Standard InChI:  InChI=1S/C30H29ClN6O2/c1-37(2)18-22-10-6-7-11-24(22)36-30(38)35-23-14-12-20(13-15-23)16-17-32-28-25-26(31)27(21-8-4-3-5-9-21)39-29(25)34-19-33-28/h3-15,19H,16-18H2,1-2H3,(H,32,33,34)(H2,35,36,38)

Standard InChI Key:  QBILDGGGAQXGGW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 39 43  0  0  0  0  0  0  0  0999 V2000
    2.0264   -4.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110   -4.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8029   -4.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091   -5.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276   -5.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321   -4.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2492   -4.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329   -5.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7312   -4.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4776   -3.3947    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5087   -4.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5085   -5.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2146   -5.6466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9215   -5.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9178   -4.4178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2111   -4.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2077   -3.1975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9137   -2.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6231   -3.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3291   -2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0362   -3.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7418   -2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7389   -1.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0245   -1.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3219   -1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4444   -1.5455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1543   -1.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8598   -1.5379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1587   -2.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5697   -1.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5703   -2.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2794   -3.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9858   -2.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9787   -1.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2691   -1.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8638   -3.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8661   -3.9859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1596   -4.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5750   -4.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8 12  1  0
 11  9  1  0
  9  7  2  0
  9 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 31 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
M  END

Associated Targets(Human)

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
AURKB Tchem Serine/threonine-protein kinase Aurora-B (6805 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HCT-116 (91556 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Detroit 551 (346 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HeLa (62764 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: 541.06Molecular Weight (Monoisotopic): 540.2041AlogP: 6.90#Rotatable Bonds: 9
Polar Surface Area: 95.32Molecular Species: NEUTRALHBA: 6HBD: 3
#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.41CX Basic pKa: 8.10CX LogP: 5.91CX LogD: 5.14
Aromatic Rings: 5Heavy Atoms: 39QED Weighted: 0.19Np Likeness Score: -1.26

References

1. Ke YY, Chang CP, Lin WH, Tsai CH, Chiu IC, Wang WP, Wang PC, Chen PY, Lin WH, Chang CF, Kuo PC, Song JS, Shih C, Hsieh HP, Chi YH..  (2018)  Design and synthesis of BPR1K653 derivatives targeting the back pocket of Aurora kinases for selective isoform inhibition.,  151  [PMID:29656197] [10.1016/j.ejmech.2018.03.064]

Source