GSM_NC

ID: ALA4534005

PubChem CID: 155546818

Max Phase: Preclinical

Molecular Formula: C25H23F3N6O2

Molecular Weight: 496.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(-c2cn(C3CCc4ccccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1ccc(C)n1

Standard InChI:  InChI=1S/C25H23F3N6O2/c1-16-11-12-33(30-16)21-9-8-18(13-23(21)36-2)19-14-34(31-29-19)22-10-7-17-5-3-4-6-20(17)32(24(22)35)15-25(26,27)28/h3-6,8-9,11-14,22H,7,10,15H2,1-2H3

Standard InChI Key:  LMWVEVSLAFDIRE-UHFFFAOYSA-N

Molfile:  

C25H23F3N6O2
     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
   16.2864   -9.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3165  -10.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2693  -10.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0175  -12.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9893  -12.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6958  -11.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3964  -10.8269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2960  -10.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0812   -8.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9088   -7.9670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.1905   -8.5806    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7994   -8.2822    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8696  -12.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3360  -13.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6293  -14.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4564  -14.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3223  -10.1877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2861   -9.0176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1491   -8.6981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4939   -9.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2260  -10.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3131   -9.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7614   -8.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5811   -8.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9549   -9.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7741   -9.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0654  -10.5336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9550  -10.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724  -10.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9945   -8.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1293   -8.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094  -10.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6897  -10.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9879   -7.8805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8088  -12.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8065   -7.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  3  4  1  0
  6  5  1  0
  7  2  1  0
  6  7  1  0
  7  8  1  0
  9  8  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 13  6  2  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
  5 16  2  0
  3 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 21 17  1  0
 20 21  2  0
 22 20  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 27 26  1  0
 28 27  2  0
 28 29  1  0
 30 28  1  0
 31 30  2  0
 26 31  1  0
 25 32  1  0
 33 22  1  0
 32 33  2  0
 24 34  1  0
  5 35  1  0
  4 35  1  0
 34 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4534005

   GSM-NC

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 496.49

Molecular Weight (Monoisotopic): 496.1835

AlogP: 4.53

#Rotatable Bonds: 5

Polar Surface Area: 78.07

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.40

CX LogP: 4.54

CX LogD: 4.54

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.41

Np Likeness Score: -1.51

References

1. SGC Frankfurt.  (2021)  Data for DCP probe GSM1,  [10.6019/CHEMBL4507289]

Source

Source(1):

• Donated Chemical Probes - SGC Frankfurt