(R)-4-(2-(1H-indol-4-yl)-6-(2-methylthiazol-5-yl)quinazolin-4-yl)-3-methylmorpholine

ID: ALA5196853

PubChem CID: 168285190

Max Phase: Preclinical

Molecular Formula: C25H23N5OS

Molecular Weight: 441.56

Names and Identifiers

Canonical SMILES:  Cc1ncc(-c2ccc3nc(-c4cccc5[nH]ccc45)nc(N4CCOC[C@H]4C)c3c2)s1

Standard InChI:  InChI=1S/C25H23N5OS/c1-15-14-31-11-10-30(15)25-20-12-17(23-13-27-16(2)32-23)6-7-22(20)28-24(29-25)19-4-3-5-21-18(19)8-9-26-21/h3-9,12-13,15,26H,10-11,14H2,1-2H3/t15-/m1/s1

Standard InChI Key:  LZVAIXMNZGKHLZ-OAHLLOKOSA-N

Molfile:  

 
     RDKit          2D

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  1 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5196853

   ---

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: 441.56

Molecular Weight (Monoisotopic): 441.1623

AlogP: 5.44

#Rotatable Bonds: 3

Polar Surface Area: 66.93

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.54

CX LogP: 5.20

CX LogD: 5.20

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.40

Np Likeness Score: -1.07

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