1-(azetidin-1-yl)-2-(6-(3-(trifluoromethyl)phenyl)-1H-pyrrolo[3,2-b]pyridin-1-yl)ethanone

ID: ALA4515350

PubChem CID: 124176023

Max Phase: Preclinical

Molecular Formula: C19H16F3N3O

Molecular Weight: 359.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cn1ccc2ncc(-c3cccc(C(F)(F)F)c3)cc21)N1CCC1

Standard InChI:  InChI=1S/C19H16F3N3O/c20-19(21,22)15-4-1-3-13(9-15)14-10-17-16(23-11-14)5-8-25(17)12-18(26)24-6-2-7-24/h1,3-5,8-11H,2,6-7,12H2

Standard InChI Key:  LHYFLTYKAZTAJM-UHFFFAOYSA-N

Molfile:  

 
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   26.3168  -23.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0248  -24.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.8309  -25.8637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1171  -24.4775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.9089  -26.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.9037  -27.1654    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.4620  -26.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.5590  -26.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4515350

   ---

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: 359.35

Molecular Weight (Monoisotopic): 359.1245

AlogP: 3.95

#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: 4.33

CX LogP: 3.00

CX LogD: 3.00

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.71

Np Likeness Score: -1.89

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