(S)-2-Allyl-1-(7-cyclopropyl-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: ALA4876612

PubChem CID: 139466911

Max Phase: Preclinical

Molecular Formula: C30H34N8O2

Molecular Weight: 538.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)[C@](O)(C1CC1)CC2

Standard InChI:  InChI=1S/C30H34N8O2/c1-3-14-37-28(39)24-19-31-29(32-22-7-9-23(10-8-22)36-17-15-35(2)16-18-36)34-27(24)38(37)25-11-4-20-12-13-30(40,21-5-6-21)26(20)33-25/h3-4,7-11,19,21,40H,1,5-6,12-18H2,2H3,(H,31,32,34)/t30-/m1/s1

Standard InChI Key:  HCFFMKFEFPQPLK-SSEXGKCCSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4876612

   ---

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: 538.66

Molecular Weight (Monoisotopic): 538.2805

AlogP: 3.20

#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: 13.20

CX Basic pKa: 7.96

CX LogP: 3.58

CX LogD: 2.91

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.35

Np Likeness Score: -0.69

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