ID: ALA5267467

Max Phase: Preclinical

Molecular Formula: C28H32FN7O

Molecular Weight: 501.61

Representations

Canonical SMILES:  CN1CCN(c2ccc(Nc3ncc4c(F)c(C5CC5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1

Standard InChI:  InChI=1S/C28H32FN7O/c1-28(2,37)22-5-4-6-23(32-22)36-25(18-7-8-18)24(29)21-17-30-27(33-26(21)36)31-19-9-11-20(12-10-19)35-15-13-34(3)14-16-35/h4-6,9-12,17-18,37H,7-8,13-16H2,1-3H3,(H,30,31,33)

Standard InChI Key:  MWNXMYDNPMUGIK-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: 501.61

Molecular Weight (Monoisotopic): 501.2652

AlogP: 4.55

#Rotatable Bonds: 6

Polar Surface Area: 82.34

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.78

CX Basic pKa: 7.96

CX LogP: 4.93

CX LogD: 4.27

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.40

Np Likeness Score: -1.26

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