2-methyl-4-(4-(1-methyl-1H-pyrazol-4-yl)quinolin-6-yl)but-3-yn-2-ol

ID: ALA4790989

PubChem CID: 162671175

Max Phase: Preclinical

Molecular Formula: C18H17N3O

Molecular Weight: 291.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2ccnc3ccc(C#CC(C)(C)O)cc23)cn1

Standard InChI:  InChI=1S/C18H17N3O/c1-18(2,22)8-6-13-4-5-17-16(10-13)15(7-9-19-17)14-11-20-21(3)12-14/h4-5,7,9-12,22H,1-3H3

Standard InChI Key:  UYBWUMJWSKIWCT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   11.3152  -32.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9069  -32.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4940  -32.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0551  -30.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0540  -31.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7687  -31.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7669  -29.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4821  -30.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4829  -31.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1981  -31.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9172  -31.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9125  -30.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1926  -29.7823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7965  -33.5286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6215  -33.5268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8746  -32.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5400  -32.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2020  -32.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3395  -31.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6249  -31.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1948  -31.8459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3131  -34.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 17 14  1  0
 14 15  1  0
 15 16  2  0
 16 18  1  0
 10 18  1  0
 17 18  2  0
 19 20  3  0
  5 19  1  0
 20  2  1  0
  2 21  1  0
 14 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4790989

   ---

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: 291.35

Molecular Weight (Monoisotopic): 291.1372

AlogP: 2.76

#Rotatable Bonds: 1

Polar Surface Area: 50.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.72

CX Basic pKa: 3.94

CX LogP: 2.61

CX LogD: 2.61

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.70

Np Likeness Score: -1.27

References

1. Song J,Zhu Y,Zu W,Duan C,Xu J,Jiang F,Wang X,Li S,Liu C,Gao Q,Li H,Zhang Y,Tang W,Lu T,Chen Y.  (2021)  The discovery of quinoline derivatives, as NF-κB inducing kinase (NIK) inhibitors with anti-inflammatory effects in vitro, low toxicities against T cell growth.,  29  [PMID:33199201] [10.1016/j.bmc.2020.115856]

Source

Source(1):

• Scientific Literature