ID: ALA5273365

Max Phase: Preclinical

Molecular Formula: C31H31N9O2

Molecular Weight: 561.65

Representations

Canonical SMILES:  CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5cccc(C#N)c5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1

Standard InChI:  InChI=1S/C31H31N9O2/c1-31(2,42)26-8-5-9-27(35-26)40-28-25(29(41)39(40)24-7-4-6-21(18-24)19-32)20-33-30(36-28)34-22-10-12-23(13-11-22)38-16-14-37(3)15-17-38/h4-13,18,20,42H,14-17H2,1-3H3,(H,33,34,36)

Standard InChI Key:  GVDVAUYHYBSFNF-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: 561.65

Molecular Weight (Monoisotopic): 561.2601

AlogP: 3.56

#Rotatable Bonds: 6

Polar Surface Area: 128.13

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.56

CX Basic pKa: 7.96

CX LogP: 3.93

CX LogD: 3.27

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.32

Np Likeness Score: -1.37

References

1. Guler S, DiPoto MC, Crespo A, Caldwell R, Doerfel B, Grossmann N, Ho K, Huck B, Jones CC, Lan R, Musil D, Potnick J, Schilke H, Sherer B, Simon S, Sirrenberg C, Zhang Z, Liu-Bujalski L..  (2023)  Selective Wee1 Inhibitors Led to Antitumor Activity In Vitro and Correlated with Myelosuppression.,  14  (5): [PMID:37197456] [10.1021/acsmedchemlett.2c00481]

Source

Source(1):

• Scientific Literature