ID: ALA5280668

Max Phase: Preclinical

Molecular Formula: C29H35N7O2

Molecular Weight: 513.65

Representations

Canonical SMILES:  C=CCn1c(=O)c2cnc(Nc3ccc(C4(C)CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1

Standard InChI:  InChI=1S/C29H35N7O2/c1-6-16-35-26(37)22-19-30-27(33-25(22)36(35)24-9-7-8-23(32-24)28(2,3)38)31-21-12-10-20(11-13-21)29(4)14-17-34(5)18-15-29/h6-13,19,38H,1,14-18H2,2-5H3,(H,30,31,33)

Standard InChI Key:  YFIFDFGPNQFIOE-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: 513.65

Molecular Weight (Monoisotopic): 513.2852

AlogP: 4.12

#Rotatable Bonds: 7

Polar Surface Area: 101.10

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.86

CX Basic pKa: 9.32

CX LogP: 3.92

CX LogD: 2.00

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.36

Np Likeness Score: -0.69

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