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

ID: ALA5190917

PubChem CID: 168286469

Max Phase: Preclinical

Molecular Formula: C24H23N7O

Molecular Weight: 425.50

Names and Identifiers

Canonical SMILES:  C[C@@H]1COCCN1c1nc(-c2ccnc3[nH]ccc23)nc2ccc(-c3ccnn3C)cc12

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

Standard InChI Key:  HLPQNIQKALMBID-OAHLLOKOSA-N

Molfile:  

 
     RDKit          2D

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   -0.3718   -1.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3718   -2.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435   -2.6891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3437   -1.0307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612    0.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612    1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416    1.4531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8231   -0.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4109   -1.2017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   -1.0289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860   -1.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7754    1.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4939    1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067    1.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067    2.2786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914    2.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7754    2.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8231    0.9003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    0.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6698    0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  1  0
 24 29  1  0
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 30 26  1  0
 30 31  1  0
 32 31  2  0
 32 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5190917

   ---

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: ┄

CX Basic pKa: 4.49

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.47

Np Likeness Score: -1.27

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