4-(6-amino-5-(4-oxo-3,4-dihydroquinazolin-7-yl)pyridin-3-yl)-N-cyclopropyl-3-fluoro-N-methylbenzenesulfonamide

ID: ALA4871334

PubChem CID: 137104177

Max Phase: Preclinical

Molecular Formula: C23H20FN5O3S

Molecular Weight: 465.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(=O)[nH]cnc4c3)c2)c(F)c1

Standard InChI:  InChI=1S/C23H20FN5O3S/c1-29(15-3-4-15)33(31,32)16-5-7-17(20(24)10-16)14-8-19(22(25)26-11-14)13-2-6-18-21(9-13)27-12-28-23(18)30/h2,5-12,15H,3-4H2,1H3,(H2,25,26)(H,27,28,30)

Standard InChI Key:  KQHLACSPINNCQV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   13.3458   -6.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000   -8.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5121   -7.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0930  -10.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0638   -6.5091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2256   -7.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5181  -10.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3620   -7.7483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2256   -6.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3434   -5.2966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8025   -6.5353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8035   -9.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9416   -7.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0968   -7.7668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5195  -11.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8005  -11.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5121   -8.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6405   -6.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6486   -7.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8058  -12.2771    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1007  -12.6902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1059  -13.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3904  -12.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9760  -11.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5720  -12.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3873   -9.8144    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5161  -12.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7980  -13.0916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 24  9  1  0
 19 21  2  0
 23 24  2  0
 17  1  1  0
 16 24  1  0
 23  2  1  0
  3 12  1  0
  4  7  1  0
  8 20  2  0
 18  6  1  0
 12 17  2  0
  5 19  1  0
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 20 21  1  0
 13 10  2  0
  9 18  2  0
  1  4  2  0
  1 14  1  0
 10  7  1  0
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 22  3  2  0
  2 11  2  0
  6  2  1  0
 15  3  1  0
  8 15  1  0
  4 22  1  0
  7 16  2  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 29 28  1  0
 30 29  1  0
 28 30  1  0
  5 31  1  0
 25 32  2  0
 25 33  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4871334

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 465.51

Molecular Weight (Monoisotopic): 465.1271

AlogP: 3.16

#Rotatable Bonds: 5

Polar Surface Area: 122.04

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.20

CX Basic pKa: 5.88

CX LogP: 2.23

CX LogD: 2.22

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.47

Np Likeness Score: -1.26

References

1.  (2020)  STK4 inhibitors for treatment of hematologic malignancies, 

Source

Source(1):

• Patent Bioactivity Data