(R)-4-(2-(1H-indol-4-yl)-6-(1-methyl-1H-imidazole-5-yl)quinazolin-4-yl)-3-methylmorpholine

ID: ALA5192680

PubChem CID: 168290079

Max Phase: Preclinical

Molecular Formula: C25H24N6O

Molecular Weight: 424.51

Names and Identifiers

Canonical SMILES:  C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2ccc(-c3cncn3C)cc12

Standard InChI:  InChI=1S/C25H24N6O/c1-16-14-32-11-10-31(16)25-20-12-17(23-13-26-15-30(23)2)6-7-22(20)28-24(29-25)19-4-3-5-21-18(19)8-9-27-21/h3-9,12-13,15-16,27H,10-11,14H2,1-2H3/t16-/m1/s1

Standard InChI Key:  OFSGXEFWDBDHPB-MRXNPFEDSA-N

Molfile:  

 
     RDKit          2D

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    3.1844    1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1844    2.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722    2.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0527    1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381    1.4425    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
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   -0.3704   -1.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3704   -2.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400   -2.6714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0818    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2497    0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7979   -0.4828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3885   -1.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837   -1.0223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9735   -1.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7979    0.8887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631    0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425    0.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
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 14 13  1  0
 15 14  1  0
 16 15  1  0
 16 17  1  0
 13 18  1  0
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 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
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 26 25  1  0
 27 26  2  0
 28 27  1  0
 28 24  1  0
 29 28  1  0
  2 30  1  0
 30 31  1  0
 31 32  2  0
  1 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5192680

   ---

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: 424.51

Molecular Weight (Monoisotopic): 424.2012

AlogP: 4.40

#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: 6.25

CX LogP: 4.43

CX LogD: 4.41

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.46

Np Likeness Score: -0.88

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