(S)-4-(2-(1H-indol-4-yl)-6-(1-methyl-1H-pyrazol-5-yl)quinazolin-4-yl)-3-methylmorpholine

ID: ALA5203964

PubChem CID: 168293969

Max Phase: Preclinical

Molecular Formula: C25H24N6O

Molecular Weight: 424.51

Names and Identifiers

Canonical SMILES:  C[C@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2ccc(-c3ccnn3C)cc12

Standard InChI:  InChI=1S/C25H24N6O/c1-16-15-32-13-12-31(16)25-20-14-17(23-9-11-27-30(23)2)6-7-22(20)28-24(29-25)19-4-3-5-21-18(19)8-10-26-21/h3-11,14,16,26H,12-13,15H2,1-2H3/t16-/m0/s1

Standard InChI Key:  FCNFJRRMUAOHKI-INIZCTEOSA-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    2.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4724    2.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622    2.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622    1.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528    1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3382    1.4424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3696    1.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3696    0.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403   -0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528    0.2054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403   -1.0244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3704   -1.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3704   -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
    1.0509   -2.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0818   -0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7928    1.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818    1.4435    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    0.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7981   -0.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3887   -1.1942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5836   -1.0226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9734   -1.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981    0.8888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632    0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6426    0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  4  3  2  0
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  1  6  1  0
  6  5  2  0
  6  7  1  0
  8  7  2  0
  9  8  1  0
 10  9  2  0
 10 11  1  0
  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  6
 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  2  0
 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:

   

   ALA5203964

   ---

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: 4.54

CX LogP: 4.73

CX LogD: 4.73

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.46

Np Likeness Score: -1.19

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