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

ID: ALA4462073

PubChem CID: 124176295

Max Phase: Preclinical

Molecular Formula: C17H15F3N4O

Molecular Weight: 348.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)C(=O)Cn1ccc2ncc(-c3cccc(C(F)(F)F)n3)cc21

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

Standard InChI Key:  MNKQUDROCZIINF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    4.2290   -2.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2278   -3.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9359   -3.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9341   -1.7827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6427   -2.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6475   -3.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4275   -3.2550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9049   -2.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4198   -1.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6846   -4.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4849   -4.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7419   -4.9717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0282   -3.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1987   -5.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5422   -5.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5198   -3.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8140   -3.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065   -3.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1054   -4.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178   -4.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5224   -4.2332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8200   -5.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1134   -5.8706    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5288   -5.8668    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148   -6.2734    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
  7  8  1  0
  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
 12 15  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4462073

   ---

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: 3.92

CX LogP: 2.66

CX LogD: 2.66

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.73

Np Likeness Score: -1.91

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