(2R,6S)-4-(2-(1H-indol-4-yl)-6-(1-methyl-1H-pyrazol-5-yl)quinazolin-4-yl)-2,6-dimethylmorpholine

ID: ALA5194198

PubChem CID: 168286211

Max Phase: Preclinical

Molecular Formula: C26H26N6O

Molecular Weight: 438.54

Names and Identifiers

Canonical SMILES:  C[C@@H]1CN(c2nc(-c3cccc4[nH]ccc34)nc3ccc(-c4ccnn4C)cc23)C[C@H](C)O1

Standard InChI:  InChI=1S/C26H26N6O/c1-16-14-32(15-17(2)33-16)26-21-13-18(24-10-12-28-31(24)3)7-8-23(21)29-25(30-26)20-5-4-6-22-19(20)9-11-27-22/h4-13,16-17,27H,14-15H2,1-3H3/t16-,17+

Standard InChI Key:  BCLBZPIERJLDPR-CALCHBBNSA-N

Molfile:  

 
     RDKit          2D

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    3.1845    1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845    2.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4723    2.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7621    1.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0527    1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381    1.4424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3697    1.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3697    0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402   -0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0527    0.2054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402   -1.0244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0508   -1.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0508   -2.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401   -2.6714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7928    0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928    1.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017   -0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2496    0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7979   -0.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886   -1.1941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837   -1.0226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4631    0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425    0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  9  8  1  0
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  7 12  1  0
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 13 18  1  0
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  9 24  1  0
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 29 28  1  0
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 30 29  1  0
  2 31  1  0
 31 32  1  0
 32 33  2  0
  1 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5194198

   ---

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: 438.54

Molecular Weight (Monoisotopic): 438.2168

AlogP: 4.79

#Rotatable Bonds: 3

Polar Surface Area: 71.86

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.56

CX LogP: 5.14

CX LogD: 5.14

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.44

Np Likeness Score: -1.26

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