tert-Butyl-4-[1-(2-fuluoropyridine-3-yl)-5-methyl-1H-1,2,3-triazol-4-yl]-3,6-dihydropyridine-1(2H)-carboxylate

ID: ALA456823

PubChem CID: 44588464

Max Phase: Preclinical

Molecular Formula: C18H22FN5O2

Molecular Weight: 359.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(C2=CCN(C(=O)OC(C)(C)C)CC2)nnn1-c1ncccc1F

Standard InChI:  InChI=1S/C18H22FN5O2/c1-12-15(21-22-24(12)16-14(19)6-5-9-20-16)13-7-10-23(11-8-13)17(25)26-18(2,3)4/h5-7,9H,8,10-11H2,1-4H3

Standard InChI Key:  INXYUZGZBZNQGF-UHFFFAOYSA-N

Molfile:  

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   -4.8396   -8.7043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5611   -6.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314   -7.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5216   -6.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4376   -6.3058    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0
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M  END

Alternative Forms

1. Parent:

   

   ALA456823

   tert-butyl 4-[1-(3-fluoropyridin-2-yl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 359.41

Molecular Weight (Monoisotopic): 359.1758

AlogP: 3.13

#Rotatable Bonds: 2

Polar Surface Area: 73.14

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.06

CX LogD: 3.06

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.82

Np Likeness Score: -1.73

References

1. Ito S, Satoh A, Nagatomi Y, Hirata Y, Suzuki G, Kimura T, Satow A, Maehara S, Hikichi H, Hata M, Kawamoto H, Ohta H..  (2008)  Discovery and biological profile of 4-(1-aryltriazol-4-yl)-tetrahydropyridines as an orally active new class of metabotropic glutamate receptor 1 antagonist.,  16  (22): [PMID:18849168] [10.1016/j.bmc.2008.09.060]

Source

Source(1):

• Scientific Literature