N,N-Dimethyl-3-({5-[1-(tetrahydro-2H-pyran-4-yl)[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-pyridin-2-yl}oxy)propan-1-amine

ID: ALA4876439

PubChem CID: 135218536

Max Phase: Preclinical

Molecular Formula: C24H28N6O2

Molecular Weight: 432.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)CCCOc1ccc(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)cn1

Standard InChI:  InChI=1S/C24H28N6O2/c1-29(2)10-3-11-32-23-7-5-19(15-26-23)18-4-6-20-21(14-18)30-22(16-25-20)27-28-24(30)17-8-12-31-13-9-17/h4-7,14-17H,3,8-13H2,1-2H3

Standard InChI Key:  OLUUKHAHFFWDFW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   15.5046   -4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5034   -5.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2138   -4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9273   -5.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6400   -5.8408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3524   -5.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6344   -4.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3466   -4.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9463   -4.0429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6088   -3.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7965   -3.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2402   -2.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9396   -1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1364   -1.5753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8887   -2.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7947   -4.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0848   -2.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3762   -3.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3790   -4.2054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0865   -4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6669   -2.9739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9608   -3.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2515   -2.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5454   -3.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8361   -2.9845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300   -3.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8331   -2.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 20  1  0
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 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4876439

   ---

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: 432.53

Molecular Weight (Monoisotopic): 432.2274

AlogP: 3.56

#Rotatable Bonds: 7

Polar Surface Area: 77.67

Molecular Species: BASE

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.26

CX LogP: 1.48

CX LogD: -0.38

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.41

Np Likeness Score: -1.47

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