SID56318679

ID: ALA1415985

PubChem CID: 16281348

Max Phase: Preclinical

Molecular Formula: C20H17F3N2O6

Molecular Weight: 438.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CN1C(=O)NC2(CCCCC2)C1=O)Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1

Standard InChI:  InChI=1S/C20H17F3N2O6/c21-20(22,23)13-9-15(26)31-14-8-11(4-5-12(13)14)30-16(27)10-25-17(28)19(24-18(25)29)6-2-1-3-7-19/h4-5,8-9H,1-3,6-7,10H2,(H,24,29)

Standard InChI Key:  DDLBKBMVMRXEPM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   -0.9403   -1.9827    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153   -1.1577    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653   -1.1577    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9403    1.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9862    2.0473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9176    1.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5341   -0.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693    1.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320    0.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0610    0.9048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9542   -0.0872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3667    0.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    1.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472    0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258    0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9403   -0.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258    0.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7022    1.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8516   -0.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9403   -1.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3465    1.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031    0.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6548    0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886    1.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886   -0.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6548    0.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320    0.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031    0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5227    1.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6721    0.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076    0.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0
  2 20  1  0
  3 20  1  0
  4 17  1  0
  4 26  1  0
  5 13  2  0
  6 22  1  0
  6 27  1  0
  7 14  2  0
  8 26  2  0
  9 27  2  0
 10 13  1  0
 10 14  1  0
 10 21  1  0
 11 12  1  0
 11 14  1  0
 12 13  1  0
 12 18  1  0
 12 19  1  0
 15 16  1  0
 15 17  1  0
 15 25  2  0
 16 20  1  0
 16 23  2  0
 17 24  2  0
 18 29  1  0
 19 30  1  0
 21 27  1  0
 22 24  1  0
 22 28  2  0
 23 26  1  0
 25 28  1  0
 29 31  1  0
 30 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1415985

   [2-Oxidanylidene-4-(trifluoromethyl)chromen-7-yl] 2-[2,4-bis(oxidanylidene)-1,3-diazaspiro[4.5]decan-3-yl]ethanoate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 438.36

Molecular Weight (Monoisotopic): 438.1039

AlogP: 2.97

#Rotatable Bonds: 3

Polar Surface Area: 105.92

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.82

CX Basic pKa: ┄

CX LogP: 2.56

CX LogD: 2.56

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.34

Np Likeness Score: -1.06

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays