N,N-dimethyl-2-(6-(2-(trifluoromethyl)pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridin-1-yl)acetamide

ID: ALA4513602

PubChem CID: 124176296

Max Phase: Preclinical

Molecular Formula: C17H15F3N4O

Molecular Weight: 348.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)C(=O)Cn1ccc2ncc(-c3ccnc(C(F)(F)F)c3)cc21

Standard InChI:  InChI=1S/C17H15F3N4O/c1-23(2)16(25)10-24-6-4-13-14(24)7-12(9-22-13)11-3-5-21-15(8-11)17(18,19)20/h3-9H,10H2,1-2H3

Standard InChI Key:  JQVFAYKTLPONJV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   22.9006   -1.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8994   -2.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6075   -3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6057   -1.5268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3143   -1.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3191   -2.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0991   -2.9991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5765   -2.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0914   -1.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3562   -3.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1565   -3.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4135   -4.7158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6997   -3.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8702   -5.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2138   -4.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1914   -3.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4856   -2.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7781   -3.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7770   -3.9780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4893   -4.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1940   -3.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4916   -5.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7850   -5.6148    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.2004   -5.6109    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.4864   -6.0175    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
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  8  9  2  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
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  2 16  1  0
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 17 18  1  0
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 19 20  1  0
 20 21  2  0
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 20 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4513602

   ---

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: 348.33

Molecular Weight (Monoisotopic): 348.1198

AlogP: 3.21

#Rotatable Bonds: 3

Polar Surface Area: 51.02

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.31

CX LogP: 2.28

CX LogD: 2.28

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.73

Np Likeness Score: -1.64

References

1. Chrovian CC, Soyode-Johnson A, Wall JL, Rech JC, Schoellerman J, Lord B, Coe KJ, Carruthers NI, Nguyen L, Jiang X, Koudriakova T, Balana B, Letavic MA..  (2019)  1H-Pyrrolo[3,2-b]pyridine GluN2B-Selective Negative Allosteric Modulators.,  10  (3): [PMID:30891123] [10.1021/acsmedchemlett.8b00542]

Source

Source(1):

• Scientific Literature