8-(2-(1H-indol-4-yl)-6-(1-methyl-1H-pyrazol-5-yl)quinazolin-4-yl)-3-oxa-8-azabicyclo[3.2.1]octane

ID: ALA5198456

PubChem CID: 168285673

Max Phase: Preclinical

Molecular Formula: C26H24N6O

Molecular Weight: 436.52

Names and Identifiers

Canonical SMILES:  Cn1nccc1-c1ccc2nc(-c3cccc4[nH]ccc34)nc(N3C4CCC3COC4)c2c1

Standard InChI:  InChI=1S/C26H24N6O/c1-31-24(10-12-28-31)16-5-8-23-21(13-16)26(32-17-6-7-18(32)15-33-14-17)30-25(29-23)20-3-2-4-22-19(20)9-11-27-22/h2-5,8-13,17-18,27H,6-7,14-15H2,1H3

Standard InChI Key:  ZSCQCBFSOIRJMW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    3.1846    1.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1846    2.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3403   -0.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4633    0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3403   -0.9866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497   -1.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -2.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260   -2.7091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6740   -0.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 27 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5198456

   ---

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: 436.52

Molecular Weight (Monoisotopic): 436.2012

AlogP: 4.55

#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: 4.51

CX LogP: 4.81

CX LogD: 4.81

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.45

Np Likeness Score: -0.92

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