ID: ALA5270034

Max Phase: Preclinical

Molecular Formula: C33H41FN8O

Molecular Weight: 584.74

Representations

Canonical SMILES:  CN1CCN(C2CCN(c3ccc(Nc4ncc5c(F)c(C6CC6)n(-c6cccc(C(C)(C)O)n6)c5n4)cc3)CC2)CC1

Standard InChI:  InChI=1S/C33H41FN8O/c1-33(2,43)27-5-4-6-28(37-27)42-30(22-7-8-22)29(34)26-21-35-32(38-31(26)42)36-23-9-11-24(12-10-23)40-15-13-25(14-16-40)41-19-17-39(3)18-20-41/h4-6,9-12,21-22,25,43H,7-8,13-20H2,1-3H3,(H,35,36,38)

Standard InChI Key:  HKJHTRYPMWVSNX-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 584.74

Molecular Weight (Monoisotopic): 584.3387

AlogP: 5.02

#Rotatable Bonds: 7

Polar Surface Area: 85.58

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.78

CX Basic pKa: 8.57

CX LogP: 4.96

CX LogD: 3.76

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.31

Np Likeness Score: -1.25

References

1. Chen C, Wang Y, Hu MQ, Li H, Chen X, Qiang G, Sun Y, Zhu Y, Li B..  (2022)  Discovery of pyrrolo[2,3-d]pyrimidine-based molecules as a Wee1 inhibitor template.,  75  [PMID:36075370] [10.1016/j.bmcl.2022.128973]

Source

Source(1):

• Scientific Literature