(R)-4-(2-(1H-indol-4-yl)-6-(1-methyl-1H-pyrrol-2-yl)quinazolin-4-yl)-3-methylmorpholine

ID: ALA5203170

PubChem CID: 168292930

Max Phase: Preclinical

Molecular Formula: C26H25N5O

Molecular Weight: 423.52

Names and Identifiers

Canonical SMILES:  C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2ccc(-c3cccn3C)cc12

Standard InChI:  InChI=1S/C26H25N5O/c1-17-16-32-14-13-31(17)26-21-15-18(24-7-4-12-30(24)2)8-9-23(21)28-25(29-26)20-5-3-6-22-19(20)10-11-27-22/h3-12,15,17,27H,13-14,16H2,1-2H3/t17-/m1/s1

Standard InChI Key:  CNHBSHIEEKVMIJ-QGZVFWFLSA-N

Molfile:  

 
     RDKit          2D

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    3.1850    1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850    2.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4728    2.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0533    1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386    1.4425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692    1.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692    0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3408   -0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3408   -1.0244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700   -1.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700   -2.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3405   -2.6714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513   -2.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0813   -0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7923    1.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2540    0.1257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7985   -0.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3887   -1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5866   -1.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4278    0.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985    0.8887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4636    0.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6429    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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  4  3  2  0
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  8  7  2  0
  9  8  1  0
 10  9  2  0
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  7 12  1  0
 12 11  2  0
 11 13  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 16 17  1  0
 13 18  1  0
 18 17  1  0
 14 19  1  1
 10 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  9 23  1  0
 24 21  1  0
 25 24  1  0
 25 26  1  0
 27 26  2  0
 24 28  2  0
 28 27  1  0
 29 25  1  0
  2 30  1  0
 30 31  1  0
 31 32  2  0
  1 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5203170

   ---

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: 423.52

Molecular Weight (Monoisotopic): 423.2059

AlogP: 5.01

#Rotatable Bonds: 3

Polar Surface Area: 58.97

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.56

CX LogP: 5.64

CX LogD: 5.64

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -1.04

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