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

ID: ALA5193604

PubChem CID: 168285350

Max Phase: Preclinical

Molecular Formula: C24H23N7

Molecular Weight: 409.50

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H23N7/c1-30-22(8-11-27-30)15-5-6-21-19(13-15)24(31-12-9-16(25)14-31)29-23(28-21)18-3-2-4-20-17(18)7-10-26-20/h2-8,10-11,13,16,26H,9,12,14,25H2,1H3

Standard InChI Key:  WRHJBCYYQYSXSA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    0.3381    1.5833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2494    0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7978   -0.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3885   -1.0532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5836   -0.8816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9734   -1.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7978    1.0295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630    0.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 22  1  0
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  2 29  1  0
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 30 31  2  0
  1 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5193604

   ---

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: 409.50

Molecular Weight (Monoisotopic): 409.2015

AlogP: 3.72

#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: 9.83

CX LogP: 3.77

CX LogD: 1.41

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -1.26

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