SID22414220

ID: ALA1794278

Cas Number: 492457-03-1

PubChem CID: 4673990

Max Phase: Preclinical

Molecular Formula: C15H18N6O

Molecular Weight: 298.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1nc(C)c(C2C(C#N)=C(N)Oc3[nH]nc(C)c32)c1C

Standard InChI:  InChI=1S/C15H18N6O/c1-5-21-9(4)11(8(3)20-21)13-10(6-16)14(17)22-15-12(13)7(2)18-19-15/h13H,5,17H2,1-4H3,(H,18,19)

Standard InChI Key:  DHINARXJUHIUTC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.3399   -0.7932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7524    2.9513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390   -0.6357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726    2.9513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3239    0.0318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0891   -0.7932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8035    1.2693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3399    0.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0543    0.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3399    1.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746    0.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0543   -0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0073    2.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3276    2.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746   -0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0891    0.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7919    1.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373    3.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939    1.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1122    1.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578    3.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0
  1 16  1  0
  2  4  1  0
  2 13  1  0
  2 19  1  0
  3  5  1  0
  3 12  1  0
  4 15  2  0
  5 14  2  0
  6 16  1  0
  7 17  3  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  9 12  2  0
  9 14  1  0
 10 13  2  0
 10 15  1  0
 11 16  2  0
 11 17  1  0
 13 18  1  0
 14 20  1  0
 15 21  1  0
 19 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1794278

   6-amino-4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-3-methyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

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: 298.35

Molecular Weight (Monoisotopic): 298.1542

AlogP: 1.77

#Rotatable Bonds: 2

Polar Surface Area: 105.54

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.29

CX Basic pKa: 3.56

CX LogP: 0.67

CX LogD: 0.62

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.88

Np Likeness Score: -2.18

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays