N-cyclohexyl-7-(7-methyl-8,9-dihydro-7H-[1,4]oxazino[2,3-d][1,2,4]triazolo[4,3-b]pyridazin-3-yl)isoquinolin-1-amine

ID: ALA4521827

PubChem CID: 155542894

Max Phase: Preclinical

Molecular Formula: C23H25N7O

Molecular Weight: 415.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCOc2c1cnn1c(-c3ccc4ccnc(NC5CCCCC5)c4c3)nnc21

Standard InChI:  InChI=1S/C23H25N7O/c1-29-11-12-31-20-19(29)14-25-30-22(27-28-23(20)30)16-8-7-15-9-10-24-21(18(15)13-16)26-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,24,26)

Standard InChI Key:  JVSVOIZZHBUDNG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 31 36  0  0  0  0  0  0  0  0999 V2000
   41.6205  -13.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3286  -13.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.0354  -12.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0357  -13.2792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.8143  -13.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2954  -12.8695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.8139  -12.2074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.6217  -12.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3282  -12.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3289  -11.2462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.6248  -10.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9183  -11.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9159  -12.0604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.0671  -14.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5172  -14.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1170  -15.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8619  -14.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5695  -15.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7715  -15.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2251  -16.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4755  -17.0702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.2773  -17.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8202  -16.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2084  -12.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4262  -16.1216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.8779  -16.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0836  -16.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5363  -17.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7830  -17.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5825  -18.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1352  -17.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0
  1  2  2  0
  2  4  1  0
  3  9  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  2  0
  8  9  2  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  5 14  1  0
 14 15  2  0
 15 19  1  0
 18 16  1  0
 16 17  2  0
 17 14  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 18  2  0
 13 24  1  0
 20 25  1  0
 25 26  1  0
 26 27  1  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4521827

   ---

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: 415.50

Molecular Weight (Monoisotopic): 415.2121

AlogP: 3.91

#Rotatable Bonds: 3

Polar Surface Area: 80.47

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.91

CX LogP: 3.13

CX LogD: 3.02

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.54

Np Likeness Score: -1.27

References

1. Martínez-González S, Rodríguez-Arístegui S, Gómez de la Oliva CA, Hernández AI, González Cantalapiedra E, Varela C, García AB, Rabal O, Oyarzabal J, Bischoff JR, Klett J, Albarrán MI, Cebriá A, Ajenjo N, García-Serelde B, Gómez-Casero E, Cuadrado-Urbano M, Cebrián D, Blanco-Aparicio C, Pastor J..  (2019)  Discovery of novel triazolo[4,3-b]pyridazin-3-yl-quinoline derivatives as PIM inhibitors.,  168  [PMID:30802730] [10.1016/j.ejmech.2019.02.022]

Source

Source(1):

• Scientific Literature