(4-Fluorophenyl)[4-methyl-1-(quinolin-2-yl)-1,4,6,7-tetrahydro-5H-[1,2,3]triazolo[4,5-c]pyridin-5-yl]methanone

ID: ALA4567857

PubChem CID: 145864512

Max Phase: Preclinical

Molecular Formula: C22H18FN5O

Molecular Weight: 387.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1c2nnn(-c3ccc4ccccc4n3)c2CCN1C(=O)c1ccc(F)cc1

Standard InChI:  InChI=1S/C22H18FN5O/c1-14-21-19(12-13-27(14)22(29)16-6-9-17(23)10-7-16)28(26-25-21)20-11-8-15-4-2-3-5-18(15)24-20/h2-11,14H,12-13H2,1H3

Standard InChI Key:  LRDCYOQEJAADOU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   17.3829   -4.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3829   -3.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6777   -2.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0918   -2.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7983   -3.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0942   -1.9666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7944   -4.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5000   -4.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2099   -4.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9170   -4.4265    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.0900   -4.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6777   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9724   -4.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3698   -4.5532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7026   -5.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5108   -5.2077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3191   -3.6093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2326   -4.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0310   -4.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9741   -4.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5207   -3.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2679   -2.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4689   -2.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9232   -3.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1789   -3.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 29  1  0
 29 24  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4567857

   ---

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: 387.42

Molecular Weight (Monoisotopic): 387.1495

AlogP: 3.71

#Rotatable Bonds: 2

Polar Surface Area: 63.91

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.02

CX LogP: 3.98

CX LogD: 3.98

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.53

Np Likeness Score: -1.67

References

1. Yamamoto K, Inuki S, Ohno H, Oishi S..  (2019)  Scaffold hopping of fused piperidine-type NK3 receptor antagonists to reduce environmental impact.,  27  (10): [PMID:30975505] [10.1016/j.bmc.2019.03.059]

Source

Source(1):

• Scientific Literature