3-[1-(Tetrahydro-2H-pyran-4-yl)[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]benzenesulfonamide

ID: ALA4857669

PubChem CID: 164615237

Max Phase: Preclinical

Molecular Formula: C20H19N5O3S

Molecular Weight: 409.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1cccc(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)c1

Standard InChI:  InChI=1S/C20H19N5O3S/c21-29(26,27)16-3-1-2-14(10-16)15-4-5-17-18(11-15)25-19(12-22-17)23-24-20(25)13-6-8-28-9-7-13/h1-5,10-13H,6-9H2,(H2,21,26,27)

Standard InChI Key:  OKNNPZZFEHDVHC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   22.0600   -9.5463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6556  -10.2562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.4726  -10.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0780  -12.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0769  -13.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7891  -13.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7873  -12.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5000  -12.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5008  -13.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2135  -13.9508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9258  -13.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2079  -12.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9201  -12.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5197  -12.1529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1823  -11.4127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3700  -11.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8136  -10.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0655  -10.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5130   -9.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7099   -9.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4621  -10.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0134  -11.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3682  -12.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3693  -11.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6582  -11.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9496  -11.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9525  -12.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6600  -12.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9493   -9.8519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 13  1  0
 12  8  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 16 17  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
  4 23  1  0
 25  2  1  0
  2 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4857669

   ---

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: 409.47

Molecular Weight (Monoisotopic): 409.1209

AlogP: 2.49

#Rotatable Bonds: 3

Polar Surface Area: 112.47

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.15

CX Basic pKa: 2.00

CX LogP: 0.78

CX LogD: 0.78

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.56

Np Likeness Score: -1.55

References

1. Berger M, Wortmann L, Buchgraber P, Lücking U, Zitzmann-Kolbe S, Wengner AM, Bader B, Bömer U, Briem H, Eis K, Rehwinkel H, Bartels F, Moosmayer D, Eberspächer U, Lienau P, Hammer S, Schatz CA, Wang Q, Wang Q, Mumberg D, Nising CF, Siemeister G..  (2021)  BAY-8400: A Novel Potent and Selective DNA-PK Inhibitor which Shows Synergistic Efficacy in Combination with Targeted Alpha Therapies.,  64  (17.0): [PMID:34428039] [10.1021/acs.jmedchem.1c00762]

Source

Source(1):

• Scientific Literature