4-(8-(1H-imidazol-5-yl)-2-methyl-3-(2-methyl-3-(trifluoromethyl)benzyl)imidazo[1,2-b]pyridazin-6-yl)morpholine

ID: ALA3986383

PubChem CID: 137167628

Max Phase: Preclinical

Molecular Formula: C23H23F3N6O

Molecular Weight: 456.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc2c(-c3cnc[nH]3)cc(N3CCOCC3)nn2c1Cc1cccc(C(F)(F)F)c1C

Standard InChI:  InChI=1S/C23H23F3N6O/c1-14-16(4-3-5-18(14)23(24,25)26)10-20-15(2)29-22-17(19-12-27-13-28-19)11-21(30-32(20)22)31-6-8-33-9-7-31/h3-5,11-13H,6-10H2,1-2H3,(H,27,28)

Standard InChI Key:  QBFBOELIVLCBKE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
   22.6525   -2.9605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6136   -4.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1106   -3.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8420   -4.0067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8682   -3.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1739   -2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4489   -3.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4226   -3.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1214   -4.3971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9274   -3.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7014   -4.3482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0078   -3.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2892   -4.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2581   -5.1129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9517   -5.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6765   -5.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8442   -5.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6384   -5.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8645   -6.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6579   -6.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2225   -5.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9882   -4.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1953   -4.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2990   -6.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8892   -7.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0987   -7.7349    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.4060   -7.7256    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.6764   -7.3526    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.1991   -1.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8758   -1.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6493   -0.7046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8325   -0.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5544   -1.4398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0
  4  2  1  0
  2  3  2  0
  3  1  1  0
  4  5  1  0
  4  9  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  3 10  1  0
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  8 11  1  0
  2 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 19 24  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 20 25  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 29  1  0
  6 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3986383

   ---

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: 456.47

Molecular Weight (Monoisotopic): 456.1885

AlogP: 4.18

#Rotatable Bonds: 4

Polar Surface Area: 71.34

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.61

CX Basic pKa: 6.19

CX LogP: 3.96

CX LogD: 3.94

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.50

Np Likeness Score: -1.37

References

1. Rosse G..  (2016)  Imidazopyridazine Inhibitors of PI3Kβ.,  7  (12): [PMID:27994725] [10.1021/acsmedchemlett.6b00406]

Source

Source(1):

• Scientific Literature