BBP-20742 Green

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CNC(C)(c3ccc(F)c(F)c3)CN(C(C)C)C2=O)n1
0.537
Platform Score
2D Structure
BBP-20742
C25H30F2N6O | Exact mass: 468.2449
Key Metrics
-10.1
Vina (kcal/mol)
#30
Docking Rank
1
Hinge Binder
86
TPSA
469
MW
3
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-10.09
kcal/mol (molecular docking)
Docking Rank#30 of 1,249
Consensus Score0.7132
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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight468.55 Da
TPSA85.9 A^2
HBD3
HBA5
SlogP4.28
Fsp30.400
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.520
SA Score4.04 (1=easy, 10=hard)
CNS MPO1.18 / 4.0
FormulaC25H30F2N6O
Exact Mass468.2449
Classification
Scaffold (Murcko)CC1CCC(C2CCCCC2)CCC1C1CCCC(CC2CCCC2)C1
Source Versionsv15
Best Source Score0.6047
Best Source Rank#851
Hinge Binder Aminopyrazole DAD
InChIKeyGTCOHFCBSNNREY-UHFFFAOYSA-N
Filter PassYes