2-allyl-1-[6-(hydroxymethyl)-2-pyridyl]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one

ID: ALA5273914

Chembl Id: CHEMBL5273914

Max Phase: Preclinical

Molecular Formula: C25H28N8O2

Molecular Weight: 472.55

Names and Identifiers

Canonical SMILES:  C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(CO)n1

Standard InChI:  InChI=1S/C25H28N8O2/c1-3-11-32-24(35)21-16-26-25(29-23(21)33(32)22-6-4-5-19(17-34)27-22)28-18-7-9-20(10-8-18)31-14-12-30(2)13-15-31/h3-10,16,34H,1,11-15,17H2,2H3,(H,26,28,29)

Standard InChI Key:  CUVBDUXHVFQQJZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5273914

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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: 472.55

Molecular Weight (Monoisotopic): 472.2335

AlogP: 2.15

#Rotatable Bonds: 7

Polar Surface Area: 104.34

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.83

CX Basic pKa: 7.96

CX LogP: 2.43

CX LogD: 1.77

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.39

Np Likeness Score: -1.33

References

1. 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