(R)-2-Allyl-1-(7-hydroxy-7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-((3-methyl-4-(4-methylpiperazin-1-yl)phenyl)-amino)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one

ID: ALA4861383

PubChem CID: 139467884

Max Phase: Preclinical

Molecular Formula: C29H34N8O2

Molecular Weight: 526.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)c(C)c3)nc2n1-c1ccc2c(n1)[C@](C)(O)CC2

Standard InChI:  InChI=1S/C29H34N8O2/c1-5-12-36-27(38)22-18-30-28(31-21-7-8-23(19(2)17-21)35-15-13-34(4)14-16-35)33-26(22)37(36)24-9-6-20-10-11-29(3,39)25(20)32-24/h5-9,17-18,39H,1,10-16H2,2-4H3,(H,30,31,33)/t29-/m1/s1

Standard InChI Key:  CPUSBTOJWMYYDF-GDLZYMKVSA-N

Molfile:  

 
     RDKit          2D

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   23.7547  -28.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0090  -27.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 16 39  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4861383

   ---

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: 526.65

Molecular Weight (Monoisotopic): 526.2805

AlogP: 3.12

#Rotatable Bonds: 6

Polar Surface Area: 104.34

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.55

CX Basic pKa: 7.86

CX LogP: 3.68

CX LogD: 3.08

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.37

Np Likeness Score: -0.90

References

1. Huang PQ, Boren BC, Hegde SG, Liu H, Unni AK, Abraham S, Hopkins CD, Paliwal S, Samatar AA, Li J, Bunker KD..  (2021)  Discovery of ZN-c3, a Highly Potent and Selective Wee1 Inhibitor Undergoing Evaluation in Clinical Trials for the Treatment of Cancer.,  64  (17.0): [PMID:34423975] [10.1021/acs.jmedchem.1c01121]

Source

Source(1):

• Scientific Literature