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

ID: ALA4462496

PubChem CID: 155529107

Max Phase: Preclinical

Molecular Formula: C18H16F3N3O

Molecular Weight: 347.34

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CN(C)C(=O)Cn1ccc2ncc(-c3ccc(C(F)(F)F)cc3)cc21

Standard InChI:  InChI=1S/C18H16F3N3O/c1-23(2)17(25)11-24-8-7-15-16(24)9-13(10-22-15)12-3-5-14(6-4-12)18(19,20)21/h3-10H,11H2,1-2H3

Standard InChI Key:  YSCVIQRLEWNJPX-UHFFFAOYSA-N

Molfile:  

 
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    6.3433  -24.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3415  -22.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0920  -25.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8923  -25.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493  -26.0453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4355  -24.6591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9298  -25.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053  -25.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974  -25.3083    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057  -26.5337    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0925  -26.1171    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

  1. Parent:

    ALA4462496

    ---

Associated Targets(Human)

GRIN1 Tclin Glutamate NMDA receptor; GRIN1/GRIN2B (726 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KCNH2 Tclin HERG (29587 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 347.34Molecular Weight (Monoisotopic): 347.1245AlogP: 3.81#Rotatable Bonds: 3
Polar Surface Area: 38.13Molecular Species: NEUTRALHBA: 3HBD:
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 4.34CX LogP: 3.11CX LogD: 3.11
Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.72Np Likeness Score: -1.76

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