BBP-18642 Yellow

Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(N2CCC(Oc3ccccc3)CC2)n1
0.533
Platform Score
2D Structure
BBP-18642
C22H26N6O | Exact mass: 390.2168
Key Metrics
-7.2
Vina (kcal/mol)
#1214
Docking Rank
1
Hinge Binder
79
TPSA
390
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-7.24
kcal/mol (molecular docking)
Docking Rank#1214 of 1,249
Consensus Score0.2478
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 Weight390.49 Da
TPSA79.0 A^2
HBD2
HBA6
SlogP4.18
Fsp30.409
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.657
SA Score2.58 (1=easy, 10=hard)
CNS MPO2.21 / 4.0
FormulaC22H26N6O
Exact Mass390.2168
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCC(C5CC5)C4)C3)CC2)CC1
Source Versionsv13
Best Source Score0.5527
Best Source Rank#481
Hinge Binder Aminopyrazole DAD
InChIKeyQKNZVZVRKZIQGY-UHFFFAOYSA-N
Filter PassYes