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

ID: ALA4861168

PubChem CID: 139482624

Max Phase: Preclinical

Molecular Formula: C27H30N8O3

Molecular Weight: 514.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)[C@@](C)(O)CO2

Standard InChI:  InChI=1S/C27H30N8O3/c1-4-11-34-25(36)20-16-28-26(29-18-5-7-19(8-6-18)33-14-12-32(3)13-15-33)31-24(20)35(34)22-10-9-21-23(30-22)27(2,37)17-38-21/h4-10,16,37H,1,11-15,17H2,2-3H3,(H,28,29,31)/t27-/m0/s1

Standard InChI Key:  PURQKJCVFGGRBZ-MHZLTWQESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4861168

   ---

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: 514.59

Molecular Weight (Monoisotopic): 514.2441

AlogP: 2.26

#Rotatable Bonds: 6

Polar Surface Area: 113.57

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.68

CX Basic pKa: 7.96

CX LogP: 2.40

CX LogD: 1.74

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.37

Np Likeness Score: -0.91

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