ID: ALA4863657

Max Phase: Preclinical

Molecular Formula: C29H32F2N8O2

Molecular Weight: 562.63

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@@]1(O)CCc2ccc(-n3c4nc(Nc5ccc(N6CCN(C)CC6)cc5)ncc4c(=O)n3CC=C(F)F)nc21

Standard InChI:  InChI=1S/C29H32F2N8O2/c1-3-29(41)12-10-19-4-9-24(34-25(19)29)39-26-22(27(40)38(39)13-11-23(30)31)18-32-28(35-26)33-20-5-7-21(8-6-20)37-16-14-36(2)15-17-37/h4-9,11,18,41H,3,10,12-17H2,1-2H3,(H,32,33,35)/t29-/m1/s1

Standard InChI Key:  WTSKRAIYVSDBKU-GDLZYMKVSA-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: 562.63

Molecular Weight (Monoisotopic): 562.2616

AlogP: 3.80

#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: 3.79

CX LogD: 3.13

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.35

Np Likeness Score: -0.78

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