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

ID: ALA4474982

PubChem CID: 124176288

Max Phase: Preclinical

Molecular Formula: C18H19N3O

Molecular Weight: 293.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(-c2cnc3ccn(CC(=O)N(C)C)c3c2)c1

Standard InChI:  InChI=1S/C18H19N3O/c1-13-5-4-6-14(9-13)15-10-17-16(19-11-15)7-8-21(17)12-18(22)20(2)3/h4-11H,12H2,1-3H3

Standard InChI Key:  XIIQHMZCKCZFDP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   41.2378   -1.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2367   -2.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9448   -3.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9430   -1.5887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.6516   -1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6564   -2.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4364   -3.0610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.9138   -2.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4287   -1.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6934   -3.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4938   -4.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7508   -4.7777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   45.0370   -3.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.2075   -5.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.5511   -4.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5287   -3.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8229   -2.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1154   -3.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1143   -4.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8266   -4.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5313   -4.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8289   -5.2661    0.0000 C   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
M  END

Alternative Forms

1. Parent:

   

   ALA4474982

   ---

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: 293.37

Molecular Weight (Monoisotopic): 293.1528

AlogP: 3.10

#Rotatable Bonds: 3

Polar Surface Area: 38.13

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.34

CX LogP: 2.74

CX LogD: 2.74

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.74

Np Likeness Score: -1.87

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