2-(1H-indol-4-yl)-6-(1-methyl-1H-pyrazol-5-yl)-4-(4-(methylsulfonyl)piperazin-1-yl)quinazoline

ID: ALA5194672

PubChem CID: 168287109

Max Phase: Preclinical

Molecular Formula: C25H25N7O2S

Molecular Weight: 487.59

Names and Identifiers

Canonical SMILES:  Cn1nccc1-c1ccc2nc(-c3cccc4[nH]ccc34)nc(N3CCN(S(C)(=O)=O)CC3)c2c1

Standard InChI:  InChI=1S/C25H25N7O2S/c1-30-23(9-11-27-30)17-6-7-22-20(16-17)25(31-12-14-32(15-13-31)35(2,33)34)29-24(28-22)19-4-3-5-21-18(19)8-10-26-21/h3-11,16,26H,12-15H2,1-2H3

Standard InChI Key:  WNRKOKLVNNNTGY-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5194672

   ---

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: 487.59

Molecular Weight (Monoisotopic): 487.1790

AlogP: 3.26

#Rotatable Bonds: 4

Polar Surface Area: 100.01

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.58

CX LogP: 3.38

CX LogD: 3.38

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.42

Np Likeness Score: -1.61

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