(R)-4-(2-(1H-indol-4-yl)-6-(1-isopropyl-1H-pyrazol-5-yl)quinazolin-4-yl)-3-methylmorpholine

ID: ALA5192206

PubChem CID: 168288703

Max Phase: Preclinical

Molecular Formula: C27H28N6O

Molecular Weight: 452.56

Names and Identifiers

Canonical SMILES:  CC(C)n1nccc1-c1ccc2nc(-c3cccc4[nH]ccc34)nc(N3CCOC[C@H]3C)c2c1

Standard InChI:  InChI=1S/C27H28N6O/c1-17(2)33-25(10-12-29-33)19-7-8-24-22(15-19)27(32-13-14-34-16-18(32)3)31-26(30-24)21-5-4-6-23-20(21)9-11-28-23/h4-12,15,17-18,28H,13-14,16H2,1-3H3/t18-/m1/s1

Standard InChI Key:  XUPVSBSMTHWJIY-GOSISDBHSA-N

Molfile:  

 
     RDKit          2D

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    3.3850    1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3850    2.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6730    2.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2535    1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1688    0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411   -0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2535    0.2054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411   -1.0243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1695   -2.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409   -2.6711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3825   -1.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5980   -0.4854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487    0.1274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2193    0.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6637    0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8431    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 23  1  0
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  2 32  1  0
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 33 34  2  0
  1 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5192206

   ---

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: 452.56

Molecular Weight (Monoisotopic): 452.2325

AlogP: 5.45

#Rotatable Bonds: 4

Polar Surface Area: 71.86

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.54

CX LogP: 5.49

CX LogD: 5.49

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.39

Np Likeness Score: -1.23

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