BBP-18271 Yellow

Cc1cc(N(C)c2ncc(F)c(N3CCC(Oc4ccc(F)cc4)CC3)n2)n[nH]1
0.535
Platform Score
2D Structure
BBP-18271
C20H22F2N6O | Exact mass: 400.1823
Key Metrics
-6.9
Vina (kcal/mol)
#2171
Docking Rank
1
Hinge Binder
70
TPSA
400
MW
1
HBD
3.6
SlogP
Display Controls
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PLK4 Docking Result
-6.93
kcal/mol (molecular docking)
Docking Rank#2171 of 1,249
Consensus Score0.1971
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 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight400.43 Da
TPSA70.2 A^2
HBD1
HBA6
SlogP3.60
Fsp30.350
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.706
SA Score2.86 (1=easy, 10=hard)
CNS MPO2.87 / 4.0
FormulaC20H22F2N6O
Exact Mass400.1823
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv13,v14
Best Source Score0.6598
Best Source Rank#45
Hinge Binder Aminopyrazole DAD
InChIKeyRQSCMUVAPUSMQK-UHFFFAOYSA-N
Filter PassYes