2-amino-3-fluoro-5-(2-hydroxy-1-(isopropylamino)ethyl)benzonitrile

ID: ALA4860455

PubChem CID: 164612026

Max Phase: Preclinical

Molecular Formula: C12H16FN3O

Molecular Weight: 237.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)NC(CO)c1cc(F)c(N)c(C#N)c1

Standard InChI:  InChI=1S/C12H16FN3O/c1-7(2)16-11(6-17)8-3-9(5-14)12(15)10(13)4-8/h3-4,7,11,16-17H,6,15H2,1-2H3

Standard InChI Key:  USZKQOWIOHELQY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
   14.8275  -10.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8263  -11.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5411  -11.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2576  -11.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2547  -10.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5393  -10.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9676  -10.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6836  -10.6116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3965  -10.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1125  -10.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3934   -9.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9645   -9.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2485   -8.9670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1129  -10.2082    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1115  -11.8598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5438  -12.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5436  -13.5067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  7 12  1  0
 12 13  1  0
  1 14  1  0
  2 15  1  0
 16 17  3  0
  3 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4860455

   ---

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: 237.28

Molecular Weight (Monoisotopic): 237.1277

AlogP: 1.31

#Rotatable Bonds: 4

Polar Surface Area: 82.07

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.70

CX LogP: 0.84

CX LogD: -0.47

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.69

Np Likeness Score: -0.97

References

1. Xing G, Woo AY, Pan L, Lin B, Cheng MS..  (2020)  Recent Advances in β₂-Agonists for Treatment of Chronic Respiratory Diseases and Heart Failure.,  63  (24.0): [PMID:33213146] [10.1021/acs.jmedchem.0c01195]

Source

Source(1):

• Scientific Literature