BBP-23763 Red

Cc1cc(Nc2nc(N(C)C)nc(N(C)c3cc(C(F)(F)F)ccn3)c2C2CC2)n[nH]1
0.299
Platform Score
2D Structure
BBP-23763
C20H23F3N8 | Exact mass: 432.1998
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
86
TPSA
432
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
N/A
kcal/mol (molecular docking)
Docking Rank#- of 1,249
Consensus Score-
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight432.45 Da
TPSA85.9 A^2
HBD2
HBA7
SlogP4.38
Fsp30.400
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.598
SA Score3.20 (1=easy, 10=hard)
CNS MPO1.72 / 4.0
FormulaC20H23F3N8
Exact Mass432.1998
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(CC3CCCC3)C2C2CC2)CC1
Source Versionsv21
Best Source Score-
Best Source Rank#417
Hinge Binder Aminopyrazole DAD
InChIKeyKNQLPEPMMIPULZ-UHFFFAOYSA-N
Filter PassYes