2-allyl-1-(3-(2-hydroxypropan-2-yl)phenyl)-6-(4-(4-methylpiperazin-1-yl)phenylamino)-1H-pyrazolo[3,4-d]pyrimidin-3(2H)-one

ID: ALA4529533

Chembl Id: CHEMBL4529533

PubChem CID: 24856612

Max Phase: Preclinical

Molecular Formula: C28H33N7O2

Molecular Weight: 499.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)c1

Standard InChI:  InChI=1S/C28H33N7O2/c1-5-13-34-26(36)24-19-29-27(30-21-9-11-22(12-10-21)33-16-14-32(4)15-17-33)31-25(24)35(34)23-8-6-7-20(18-23)28(2,3)37/h5-12,18-19,37H,1,13-17H2,2-4H3,(H,29,30,31)

Standard InChI Key:  AUXJOVLMVFCZLM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4529533

   1-[3-(2-Hydroxypropan-2-yl)phenyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

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: 499.62

Molecular Weight (Monoisotopic): 499.2696

AlogP: 3.49

#Rotatable Bonds: 7

Polar Surface Area: 91.45

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.95

CX Basic pKa: 7.96

CX LogP: 3.39

CX LogD: 2.72

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.38

Np Likeness Score: -1.08

References

1. Najjar A, Platzer C, Luft A, Aßmann CA, Elghazawy NH, Erdmann F, Sippl W, Schmidt M..  (2019)  Computer-aided design, synthesis and biological characterization of novel inhibitors for PKMYT1.,  161  [PMID:30388464] [10.1016/j.ejmech.2018.10.050]

2. Du X, Li J, Luo X, Li R, Li F, Zhang Y, Shi J, He J..  (2020)  Structure-activity relationships of Wee1 inhibitors: A review.,  203  [PMID:32688199] [10.1016/j.ejmech.2020.112524]

Source

Source(1):

• Scientific Literature