8-[3-(Methylsulfonyl)phenyl]-1-(tetrahydro-2H-pyran-4-yl)[1,2,4]triazolo[4,3-a]quinoxaline

ID: ALA4873491

PubChem CID: 164625385

Max Phase: Preclinical

Molecular Formula: C21H20N4O3S

Molecular Weight: 408.48

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H20N4O3S/c1-29(26,27)17-4-2-3-15(11-17)16-5-6-18-19(12-16)25-20(13-22-18)23-24-21(25)14-7-9-28-10-8-14/h2-6,11-14H,7-10H2,1H3

Standard InChI Key:  SISUIFVVYIBVIA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    2.5671  -16.9423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1627  -17.6522    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797  -17.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5851  -20.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5840  -20.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962  -21.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2944  -19.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0071  -20.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0079  -20.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7206  -21.3468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4329  -20.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7150  -19.7022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4272  -20.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0268  -19.5489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6894  -18.8087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8771  -18.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207  -18.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5726  -17.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0201  -16.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2170  -17.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9692  -17.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5205  -18.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8753  -19.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8764  -18.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653  -18.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4567  -18.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4596  -19.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671  -20.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4564  -17.2479    0.0000 C   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
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  9 10  1  0
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 12  8  1  0
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 13 14  2  0
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 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:

   

   ALA4873491

   ---

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: 408.48

Molecular Weight (Monoisotopic): 408.1256

AlogP: 3.24

#Rotatable Bonds: 3

Polar Surface Area: 86.45

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.00

CX LogP: 1.02

CX LogD: 1.02

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: -1.52

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