ID: ALA4867211

Max Phase: Preclinical

Molecular Formula: C28H26F3N7O2

Molecular Weight: 549.56

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC43CC3)nc2n1-c1ccc2c(n1)[C@@](O)(C(F)(F)F)CC2

Standard InChI:  InChI=1S/C28H26F3N7O2/c1-2-11-37-24(39)19-14-33-25(34-18-4-5-20-17(12-18)13-32-15-26(20)9-10-26)36-23(19)38(37)21-6-3-16-7-8-27(40,22(16)35-21)28(29,30)31/h2-6,12,14,32,40H,1,7-11,13,15H2,(H,33,34,36)/t27-/m1/s1

Standard InChI Key:  FLMFJIKGOXJZEV-HHHXNRCGSA-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: 549.56

Molecular Weight (Monoisotopic): 549.2100

AlogP: 3.74

#Rotatable Bonds: 5

Polar Surface Area: 109.89

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.07

CX Basic pKa: 8.90

CX LogP: 3.38

CX LogD: 2.14

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.33

Np Likeness Score: -0.51

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