5-benzyl-3-isopropyl-1,6-dihydropyrazolo[4,3-d]pyrimidin-7-one

ID: ALA4568326

PubChem CID: 135794611

Max Phase: Preclinical

Molecular Formula: C15H16N4O

Molecular Weight: 268.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)c1n[nH]c2c(=O)[nH]c(Cc3ccccc3)nc12

Standard InChI:  InChI=1S/C15H16N4O/c1-9(2)12-13-14(19-18-12)15(20)17-11(16-13)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,18,19)(H,16,17,20)

Standard InChI Key:  DSKQSGYVUNFGDX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.5751  -14.0378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2870  -13.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9947  -14.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9947  -14.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2870  -15.2644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5751  -14.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8677  -15.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602  -14.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484  -15.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7446  -14.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7446  -14.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500  -13.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602  -14.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7730  -15.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2543  -14.4454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7730  -13.7837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9849  -15.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7761  -16.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4055  -16.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2870  -12.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  9  8  2  0
 10  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  2  0
  8 13  1  0
  4 14  1  0
 15 14  2  0
 16 15  1  0
  3 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
  2 20  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4568326

   ---

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: 268.32

Molecular Weight (Monoisotopic): 268.1324

AlogP: 2.36

#Rotatable Bonds: 3

Polar Surface Area: 74.43

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.92

CX Basic pKa: 0.52

CX LogP: 2.21

CX LogD: 2.19

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: -0.95

References

1. Deng Y, Wu T, Zhai SQ, Li CH..  (2019)  Recent progress on anti-Toxoplasma drugs discovery: Design, synthesis and screening.,  183  [PMID:31585276] [10.1016/j.ejmech.2019.111711]

Source

Source(1):

• Scientific Literature