(R)-3-methyl-4-(6-(1-methyl-1H-pyrazol-5-yl)-2-(1H-pyrazol-4-yl)quinazolin-4-yl)morpholine

ID: ALA5204030

PubChem CID: 168293787

Max Phase: Preclinical

Molecular Formula: C20H21N7O

Molecular Weight: 375.44

Names and Identifiers

Canonical SMILES:  C[C@@H]1COCCN1c1nc(-c2cn[nH]c2)nc2ccc(-c3ccnn3C)cc12

Standard InChI:  InChI=1S/C20H21N7O/c1-13-12-28-8-7-27(13)20-16-9-14(18-5-6-23-26(18)2)3-4-17(16)24-19(25-20)15-10-21-22-11-15/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,21,22)/t13-/m1/s1

Standard InChI Key:  MFEWEGOWHRFZDB-CYBMUJFWSA-N

Molfile:  

 
     RDKit          2D

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   -0.0024   -1.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024   -2.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131   -2.5676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133   -0.9091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133   -0.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308    0.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308    1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112    1.5748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016    1.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016    0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186   -0.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4346    0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4346    1.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186    1.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484   -0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015    0.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4538   -0.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0415   -1.0800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2309   -0.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6165   -1.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451    1.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004    1.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4538    1.8503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0385    2.5676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321    2.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  3  2  1  0
  4  3  1  0
  4  5  1  0
  6  5  1  0
  2  7  1  0
  7  6  1  0
  8  7  1  0
  9  8  2  0
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 23 22  1  0
 24 10  1  0
 25 24  1  0
 26 25  2  0
 27 26  1  0
 24 28  2  0
 27 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5204030

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 375.44

Molecular Weight (Monoisotopic): 375.1808

AlogP: 2.65

#Rotatable Bonds: 3

Polar Surface Area: 84.75

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.19

CX Basic pKa: 4.03

CX LogP: 2.92

CX LogD: 2.91

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.59

Np Likeness Score: -1.69

References

1. Bin H, Chen P, Wu M, Wang F, Lin G, Pan S, Liu J, Mu B, Nan J, Huang Q, Li L, Yang S..  (2022)  Discovery of a potent and highly selective inhibitor of ataxia telangiectasia mutated and Rad3-Related (ATR) kinase: Structural activity relationship and antitumor activity both in vitro and in vivo.,  232  [PMID:35183872] [10.1016/j.ejmech.2022.114187]

Source

Source(1):

• Scientific Literature