7-isobutyl-5-methyl-2-(4-(1-methylpyrrolidin-2-yl)benzyl)-3-(phenylamino)-2,7-dihydro-4H-pyrazolo[3,4-d]pyrimidine-4,6(5H)-dione

ID: ALA5270640

Chembl Id: CHEMBL5270640

Max Phase: Preclinical

Molecular Formula: C28H34N6O2

Molecular Weight: 486.62

Names and Identifiers

Canonical SMILES:  CC(C)Cn1c(=O)n(C)c(=O)c2c(Nc3ccccc3)n(Cc3ccc(C4CCCN4C)cc3)nc21

Standard InChI:  InChI=1S/C28H34N6O2/c1-19(2)17-33-26-24(27(35)32(4)28(33)36)25(29-22-9-6-5-7-10-22)34(30-26)18-20-12-14-21(15-13-20)23-11-8-16-31(23)3/h5-7,9-10,12-15,19,23,29H,8,11,16-18H2,1-4H3

Standard InChI Key:  BYLOKEGWOSSBIT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5270640

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 486.62

Molecular Weight (Monoisotopic): 486.2743

AlogP: 4.11

#Rotatable Bonds: 7

Polar Surface Area: 77.09

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.32

CX LogP: 6.06

CX LogD: 4.14

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.43

Np Likeness Score: -1.09

References

1. Sun J, Xiao Z, Haider A, Gebhard C, Xu H, Luo HB, Zhang HT, Josephson L, Wang L, Liang SH..  (2021)  Advances in Cyclic Nucleotide Phosphodiesterase-Targeted PET Imaging and Drug Discovery.,  64  (11.0): [PMID:34042442] [10.1021/acs.jmedchem.1c00115]

Source

Source(1):

• Scientific Literature