3,4,5-Trimethoxy-N-(6-methyl-3-(phenylthio)pyrido[2,3-b]pyrazin-7-yl)benzamide

ID: ALA4086049

PubChem CID: 137644784

Max Phase: Preclinical

Molecular Formula: C24H22N4O4S

Molecular Weight: 462.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)Nc2cc3ncc(Sc4ccccc4)nc3nc2C)cc(OC)c1OC

Standard InChI:  InChI=1S/C24H22N4O4S/c1-14-17(27-24(29)15-10-19(30-2)22(32-4)20(11-15)31-3)12-18-23(26-14)28-21(13-25-18)33-16-8-6-5-7-9-16/h5-13H,1-4H3,(H,27,29)

Standard InChI Key:  QCSCIRRTWXHGJL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   26.7687  -13.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7659  -12.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0573  -12.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.6469  -13.9631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   28.1844  -13.5448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   30.3008  -12.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.8812  -11.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5780  -10.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2827   -9.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0038  -11.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   31.0098  -12.7214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0125  -13.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 30  1  0
 30 31  1  0
 24 32  1  0
 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4086049

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 462.53

Molecular Weight (Monoisotopic): 462.1362

AlogP: 4.76

#Rotatable Bonds: 7

Polar Surface Area: 95.46

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.78

CX LogP: 3.94

CX LogD: 3.94

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.42

Np Likeness Score: -0.98

References

1. Argyros O, Lougiakis N, Kouvari E, Papafotika A, Raptopoulou CP, Psycharis V, Christoforidis S, Pouli N, Marakos P, Tamvakopoulos C..  (2017)  Design and synthesis of novel 7-aminosubstituted pyrido[2,3-b]pyrazines exhibiting anti-breast cancer activity.,  126  [PMID:28006668] [10.1016/j.ejmech.2016.12.025]

Source

Source(1):

• Scientific Literature