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

ID: ALA5200343

PubChem CID: 168291278

Max Phase: Preclinical

Molecular Formula: C24H22FN7O

Molecular Weight: 443.49

Names and Identifiers

Canonical SMILES:  C[C@@H]1COCCN1c1nc(-c2c[nH]c3ncc(F)cc23)nc2ccc(-c3ccnn3C)cc12

Standard InChI:  InChI=1S/C24H22FN7O/c1-14-13-33-8-7-32(14)24-18-9-15(21-5-6-28-31(21)2)3-4-20(18)29-23(30-24)19-12-27-22-17(19)10-16(25)11-26-22/h3-6,9-12,14H,7-8,13H2,1-2H3,(H,26,27)/t14-/m1/s1

Standard InChI Key:  SNUWRWVDGRZKGQ-CQSZACIVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5200343

   ---

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: 443.49

Molecular Weight (Monoisotopic): 443.1870

AlogP: 3.94

#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: 12.69

CX Basic pKa: 4.28

CX LogP: 3.99

CX LogD: 3.99

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.45

Np Likeness Score: -1.44

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