SID97362176

ID: ALA1894472

PubChem CID: 46259346

Max Phase: Preclinical

Molecular Formula: C23H21F3N4O2

Molecular Weight: 328.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(N2CCN(c3ccccc3C#N)CC2)nc2ccccc12.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C21H20N4.C2HF3O2/c1-16-14-21(23-19-8-4-3-7-18(16)19)25-12-10-24(11-13-25)20-9-5-2-6-17(20)15-22;3-2(4,5)1(6)7/h2-9,14H,10-13H2,1H3;(H,6,7)

Standard InChI Key:  YVCNODOSAFGKAS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
    6.8724   -0.0330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -0.0330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.7920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.8580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0158   -1.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0158   -0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    1.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    0.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -0.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    1.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7302   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7302   -0.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    2.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4447   -1.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4447   -0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -2.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    2.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0
  1 11  1  0
  1 12  1  0
  2  5  1  0
  2  7  2  0
  3 10  1  0
  3 13  1  0
  3 14  1  0
  4 23  3  0
  5  9  2  0
  6  7  1  0
  6  8  2  0
  6 16  1  0
  7 17  1  0
  8  9  1  0
  8 21  1  0
 10 15  2  0
 10 18  1  0
 11 13  1  0
 12 14  1  0
 15 22  1  0
 15 23  1  0
 16 19  2  0
 17 20  2  0
 18 24  2  0
 19 20  1  0
 22 25  2  0
 24 25  1  0
 26 31  1  0
 27 31  1  0
 28 31  1  0
 29 32  2  0
 30 32  1  0
 31 32  1  0
M  END

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: 328.42

Molecular Weight (Monoisotopic): 328.1688

AlogP: 3.74

#Rotatable Bonds: 2

Polar Surface Area: 43.16

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.59

CX LogP: 4.94

CX LogD: 4.88

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.72

Np Likeness Score: -1.62

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays