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

ID: ALA4877772

PubChem CID: 164628963

Max Phase: Preclinical

Molecular Formula: C29H32F2N8O2

Molecular Weight: 562.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(F)(F)n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2

Standard InChI:  InChI=1S/C29H32F2N8O2/c1-4-28(41)13-12-19-6-11-23(34-24(19)28)38-25-22(26(40)39(38)29(30,31)5-2)18-32-27(35-25)33-20-7-9-21(10-8-20)37-16-14-36(3)15-17-37/h5-11,18,41H,2,4,12-17H2,1,3H3,(H,32,33,35)/t28-/m1/s1

Standard InChI Key:  AKMNSYGSPBSLNS-MUUNZHRXSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4877772

   ---

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: 562.63

Molecular Weight (Monoisotopic): 562.2616

AlogP: 3.75

#Rotatable Bonds: 7

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: 13.35

CX Basic pKa: 7.96

CX LogP: 4.63

CX LogD: 3.97

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.33

Np Likeness Score: -0.79

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