ID: ALA5277376

Max Phase: Preclinical

Molecular Formula: C28H32F3N7O2

Molecular Weight: 555.61

Representations

Canonical SMILES:  CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C/C=C/C(F)(F)F)CC4)cn3)nc2n(C2CCCC2)c1=O

Standard InChI:  InChI=1S/C28H32F3N7O2/c1-18-22-17-33-27(35-25(22)38(20-6-3-4-7-20)26(40)24(18)19(2)39)34-23-9-8-21(16-32-23)37-14-12-36(13-15-37)11-5-10-28(29,30)31/h5,8-10,16-17,20H,3-4,6-7,11-15H2,1-2H3,(H,32,33,34,35)/b10-5+

Standard InChI Key:  ZIJYDOFMALQXKA-BJMVGYQFSA-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: 555.61

Molecular Weight (Monoisotopic): 555.2570

AlogP: 4.80

#Rotatable Bonds: 7

Polar Surface Area: 96.25

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.34

CX Basic pKa: 6.47

CX LogP: 4.64

CX LogD: 4.59

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.33

Np Likeness Score: -1.08

References

1. Fang L, Chu M, Yan C, Liu Y, Zhao Z..  (2023)  Palbociclib and Michael-acceptor hybrid compounds as CDK4/6 covalent inhibitors: Improved potency, broad anticancer spectrum and overcoming drug resistance.,  84  [PMID:37011445] [10.1016/j.bmc.2023.117263]

Source

Source(1):

• Scientific Literature