US8937095, 4

ID: ALA3699140

PubChem CID: 135972835

Max Phase: Preclinical

Molecular Formula: C31H29FN4O2

Molecular Weight: 508.60

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(C#Cc1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCC2)cc1)c1ccccc1)NCCF

Standard InChI:  InChI=1S/C31H29FN4O2/c32-16-17-33-28(37)15-11-22-10-14-26-27(20-22)35-31(38)29(26)30(24-6-2-1-3-7-24)34-25-12-8-23(9-13-25)21-36-18-4-5-19-36/h1-3,6-10,12-14,20,34H,4-5,16-19,21H2,(H,33,37)(H,35,38)/b30-29-

Standard InChI Key:  DAALSLZRLFDTNU-FLWNBWAVSA-N

Molfile:  

     RDKit          2D

 38 42  0  0  0  0  0  0  0  0999 V2000
    7.5392   -7.3533    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -6.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4990   -5.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993   -4.5021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983   -3.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2373   -2.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8985   -2.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988   -1.5004    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
    1.2990    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
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905    2.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6589    2.9478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1253    4.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5925    4.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0558    6.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0520    7.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5126    8.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5066    9.7698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8278   11.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5261   11.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4150   10.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0301    9.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5848    6.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215    5.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1880    3.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6518    5.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483    6.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1810    5.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2828    4.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207    3.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6065    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8065    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -1.2135    0.0000 N   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
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 19 26  1  0
 26 27  2  0
 27 16  1  0
 14 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 13 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 12  1  0
 37 38  2  0
 38  9  1  0
M  END

Alternative Forms

  1. Parent:

    ALA3699140

    ---

Associated Targets(Human)

MAP2K1 Tclin Dual specificity mitogen-activated protein kinase kinase 1 (4127 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

aurkb-b Aurora kinase B-B (7 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: 508.60Molecular Weight (Monoisotopic): 508.2275AlogP: 4.65#Rotatable Bonds: 7
Polar Surface Area: 73.47Molecular Species: BASEHBA: 4HBD: 3
#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): 1
CX Acidic pKa: 10.94CX Basic pKa: 9.36CX LogP: 3.95CX LogD: 2.13
Aromatic Rings: 3Heavy Atoms: 38QED Weighted: 0.32Np Likeness Score: -0.74

References

1.  (2015)  Anticancer compounds, 

Source

Source(1):