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

ID: ALA5199317

PubChem CID: 168290936

Max Phase: Preclinical

Molecular Formula: C26H23N5O

Molecular Weight: 421.50

Names and Identifiers

Canonical SMILES:  CC1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2ccc(-c3cccnc3)cc12

Standard InChI:  InChI=1S/C26H23N5O/c1-17-16-32-13-12-31(17)26-22-14-18(19-4-3-10-27-15-19)7-8-24(22)29-25(30-26)21-5-2-6-23-20(21)9-11-28-23/h2-11,14-15,17,28H,12-13,16H2,1H3

Standard InChI Key:  YAVDJHDXNKJFFY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    3.2509    1.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509    2.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1191    1.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043    1.4425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035    1.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035    0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4065   -0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3043   -1.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3043   -2.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4063   -2.6716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4357   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1501    0.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8645   -0.2070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8645   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1429   -1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357   -1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8645    0.8888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5296    0.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7089    0.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 12  1  0
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 14 13  1  0
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 16 17  1  0
 13 18  1  0
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  9 23  1  0
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 24 29  2  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:

   

   ALA5199317

   ---

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: 421.50

Molecular Weight (Monoisotopic): 421.1903

AlogP: 5.07

#Rotatable Bonds: 3

Polar Surface Area: 66.93

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: 4.95

CX LogP: 5.28

CX LogD: 5.27

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -1.00

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