(R)-1-(2-(1H-indol-4-yl)-6-(1-methyl-1H-pyrazol-5-yl)quinazolin-4-yl)piperidin-3-amine

ID: ALA5206229

PubChem CID: 168297385

Max Phase: Preclinical

Molecular Formula: C25H25N7

Molecular Weight: 423.52

Names and Identifiers

Canonical SMILES:  Cn1nccc1-c1ccc2nc(-c3cccc4[nH]ccc34)nc(N3CCC[C@@H](N)C3)c2c1

Standard InChI:  InChI=1S/C25H25N7/c1-31-23(10-12-28-31)16-7-8-22-20(14-16)25(32-13-3-4-17(26)15-32)30-24(29-22)19-5-2-6-21-18(19)9-11-27-21/h2,5-12,14,17,27H,3-4,13,15,26H2,1H3/t17-/m1/s1

Standard InChI Key:  SFOCJVRZYRRPFH-QGZVFWFLSA-N

Molfile:  

 
     RDKit          2D

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  1 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5206229

   ---

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: 423.52

Molecular Weight (Monoisotopic): 423.2171

AlogP: 4.11

#Rotatable Bonds: 3

Polar Surface Area: 88.65

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.86

CX LogP: 4.25

CX LogD: 1.85

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.46

Np Likeness Score: -1.22

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