4-[[2,6-difluoro-4-[3-[1-(4-piperidyl)pyrazol-4-yl]quinoxalin-5-yl]phenyl]methyl]morpholine dihydrochloride

ID: ALA4634656

Cas Number: 1942919-79-0

PubChem CID: 57339395

Product Number: N412792, Order Now?

Max Phase: Preclinical

Molecular Formula: C27H30Cl2F2N6O

Molecular Weight: 490.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cl.Cl.Fc1cc(-c2cccc3ncc(-c4cnn(C5CCNCC5)c4)nc23)cc(F)c1CN1CCOCC1

Standard InChI:  InChI=1S/C27H28F2N6O.2ClH/c28-23-12-18(13-24(29)22(23)17-34-8-10-36-11-9-34)21-2-1-3-25-27(21)33-26(15-31-25)19-14-32-35(16-19)20-4-6-30-7-5-20;;/h1-3,12-16,20,30H,4-11,17H2;2*1H

Standard InChI Key:  NUOCAPALWRHKCU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 38 41  0  0  0  0  0  0  0  0999 V2000
   36.7125  -12.3750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   29.2977  -14.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2965  -15.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0113  -15.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0095  -13.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7248  -14.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7255  -15.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4409  -15.5669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.1558  -15.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1511  -14.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4352  -13.9151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0041  -13.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7190  -12.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7169  -11.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0007  -11.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2852  -11.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2907  -12.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8630  -13.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6178  -14.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.7493  -12.9055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.9434  -13.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9848  -13.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3236  -14.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1407  -14.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6253  -13.8637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.2865  -13.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4633  -13.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9971  -10.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2809  -10.2143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2774   -9.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5682  -10.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8520  -10.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5611   -8.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8485   -9.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4303  -11.4455    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.5680  -11.4598    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.1214  -11.9625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  7  2  0
  6  5  2  0
  5  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  5 12  1  0
 10 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 23 24  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 20 23  1  0
 15 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 31 34  1  0
 33 35  1  0
 35 34  1  0
 14 36  1  0
 16 37  1  0
M  END

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: 490.56

Molecular Weight (Monoisotopic): 490.2293

AlogP: 4.20

#Rotatable Bonds: 5

Polar Surface Area: 68.10

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.12

CX LogP: 3.06

CX LogD: 0.45

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.45

Np Likeness Score: -1.32

References

1. Zhao J, Cui R, Wang L, Chen Y, Fu Z, Ding X, Cui C, Yang T, Li X, Xu Y, Chen K, Luo X, Jiang H, Zheng M..  (2020)  Revisiting Aldehyde Oxidase Mediated Metabolism in Drug-like Molecules: An Improved Computational Model.,  63  (12): [PMID:32191458] [10.1021/acs.jmedchem.9b01895]

Source

Source(1):

• Scientific Literature