N-(((1r,4r)-4-aminocyclohexyl)methyl)-3-ethyl-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

ID: ALA4877326

PubChem CID: 164626006

Max Phase: Preclinical

Molecular Formula: C15H24N6

Molecular Weight: 288.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1nnc2ccc(N(C)C[C@H]3CC[C@H](N)CC3)nn12

Standard InChI:  InChI=1S/C15H24N6/c1-3-13-17-18-14-8-9-15(19-21(13)14)20(2)10-11-4-6-12(16)7-5-11/h8-9,11-12H,3-7,10,16H2,1-2H3/t11-,12-

Standard InChI Key:  BRYGXEZJBKZFRT-HAQNSBGRSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   25.5081   -7.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5081   -7.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9321   -7.0416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2201   -6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9321   -7.8666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2259   -8.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3977   -9.0752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.2102   -9.1586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5404   -8.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3469   -8.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2201   -5.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9346   -5.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5056   -5.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5056   -4.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9005   -8.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2268   -4.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2288   -3.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5161   -2.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7999   -3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7962   -4.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5193   -2.0878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  4  1  0
  2  6  1  0
  5  3  1  0
  3  4  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 11 13  1  0
 14 13  1  1
 10 15  1  0
 14 16  1  0
 14 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA4877326

   ---

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: 288.40

Molecular Weight (Monoisotopic): 288.2062

AlogP: 1.64

#Rotatable Bonds: 4

Polar Surface Area: 72.34

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.45

CX LogP: 1.84

CX LogD: -0.90

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.93

Np Likeness Score: -2.19

References

1. Ratnayake AS, Flanagan ME, Foley TL, Hultgren SL, Bellenger J, Montgomery JI, Lall MS, Liu B, Ryder T, Kölmel DK, Shavnya A, Feng X, Lefker B, Byrnes LJ, Sahasrabudhe PV, Farley KA, Chen S, Wan J..  (2021)  Toward the assembly and characterization of an encoded library hit confirmation platform: Bead-Assisted Ligand Isolation Mass Spectrometry (BALI-MS).,  41  [PMID:34000509] [10.1016/j.bmc.2021.116205]

Source

Source(1):

• Scientific Literature