(S)-2-Allyl-1-(7-hydroxy-7-methyl-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: ALA4879157

PubChem CID: 139482288

Max Phase: Preclinical

Molecular Formula: C28H32N8O2

Molecular Weight: 512.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)[C@@](C)(O)CC2

Standard InChI:  InChI=1S/C28H32N8O2/c1-4-13-35-26(37)22-18-29-27(30-20-6-8-21(9-7-20)34-16-14-33(3)15-17-34)32-25(22)36(35)23-10-5-19-11-12-28(2,38)24(19)31-23/h4-10,18,38H,1,11-17H2,2-3H3,(H,29,30,32)/t28-/m0/s1

Standard InChI Key:  WCWYDEZAQBAYBF-NDEPHWFRSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4879157

   ---

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: 512.62

Molecular Weight (Monoisotopic): 512.2648

AlogP: 2.81

#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: 13.52

CX Basic pKa: 7.96

CX LogP: 3.21

CX LogD: 2.54

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.38

Np Likeness Score: -0.82

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