(R)-3-methyl-4-(6-(1-methyl-1H-pyrazol-5-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl)morpholine

ID: ALA5198149

PubChem CID: 168289578

Max Phase: Preclinical

Molecular Formula: C24H23N7O

Molecular Weight: 425.50

Names and Identifiers

Canonical SMILES:  C[C@@H]1COCCN1c1nc(-c2c[nH]c3ncccc23)nc2ccc(-c3ccnn3C)cc12

Standard InChI:  InChI=1S/C24H23N7O/c1-15-14-32-11-10-31(15)24-18-12-16(21-7-9-27-30(21)2)5-6-20(18)28-23(29-24)19-13-26-22-17(19)4-3-8-25-22/h3-9,12-13,15H,10-11,14H2,1-2H3,(H,25,26)/t15-/m1/s1

Standard InChI Key:  UNWCEVIHQWENQO-OAHLLOKOSA-N

Molfile:  

 
     RDKit          2D

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   -0.0013   -2.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013   -2.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -3.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -2.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7144   -1.6085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319   -0.3700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319    0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2301   -1.6067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6156   -2.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462    0.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9008    0.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4529    1.1506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398    1.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048    2.6512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7494    3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9373    3.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6807    2.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323    1.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  8  2  0
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 24 25  2  0
 26 25  1  0
 26 27  1  0
 28 27  2  0
 28 29  1  0
 30 29  2  0
 31 30  1  0
 27 32  1  0
 32 31  2  0
 24 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5198149

   ---

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: 425.50

Molecular Weight (Monoisotopic): 425.1964

AlogP: 3.80

#Rotatable Bonds: 3

Polar Surface Area: 84.75

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.98

CX Basic pKa: 4.32

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.47

Np Likeness Score: -1.37

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