ID: ALA4847051

Max Phase: Preclinical

Molecular Formula: C30H36N8O2

Molecular Weight: 540.67

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@@]1(O)CCc2ccc(-n3c4nc(Nc5ccc(N6CCN(C)CC6)cc5)ncc4c(=O)n3CC3CC3)nc21

Standard InChI:  InChI=1S/C30H36N8O2/c1-3-30(40)13-12-21-6-11-25(33-26(21)30)38-27-24(28(39)37(38)19-20-4-5-20)18-31-29(34-27)32-22-7-9-23(10-8-22)36-16-14-35(2)15-17-36/h6-11,18,20,40H,3-5,12-17,19H2,1-2H3,(H,31,32,34)/t30-/m1/s1

Standard InChI Key:  WTSKUGBRXJRFAE-SSEXGKCCSA-N

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

Properties

Molecular Weight: 540.67

Molecular Weight (Monoisotopic): 540.2961

AlogP: 3.43

#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: 13.36

CX Basic pKa: 7.96

CX LogP: 3.65

CX LogD: 2.98

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.37

Np Likeness Score: -0.95

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