BBP-26916 Yellow

Cc1cc(Nc2nc(N(C)c3c(F)cc(C4CCN(C)CC4)cc3F)nc(F)c2F)n[nH]1
0.509
Platform Score
2D Structure
BBP-26916
C21H23F4N7 | Exact mass: 449.1951
Key Metrics
-7.2
Vina (kcal/mol)
#1198
Docking Rank
1
Hinge Binder
73
TPSA
449
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-7.24
kcal/mol (molecular docking)
Docking Rank#1198 of 1,249
Consensus Score0.2484
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorNon-inhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "P-gp_substrate"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight449.46 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.38
Fsp30.381
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.445
SA Score3.24 (1=easy, 10=hard)
CNS MPO1.76 / 4.0
FormulaC21H23F4N7
Exact Mass449.1951
Classification
Scaffold (Murcko)C1CCC(C2CCC(CC3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv34
Best Source Score0.7730
Best Source Rank#166
Hinge Binder Aminopyrazole DAD
InChIKeyQTYDAQBVIXFXAZ-UHFFFAOYSA-N
Filter PassYes