BBP-18006 Yellow

Cc1cc(N2CCc3nc(-c4ccncc4)nc(N4CCN(C)CC4)c3C2)n[nH]1
0.537
Platform Score
2D Structure
BBP-18006
C21H26N8 | Exact mass: 390.228
Key Metrics
-6.3
Vina (kcal/mol)
#3105
Docking Rank
1
Hinge Binder
77
TPSA
390
MW
1
HBD
1.9
SlogP
Display Controls
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PLK4 Docking Result
-6.27
kcal/mol (molecular docking)
Docking Rank#3105 of 1,249
Consensus Score0.0899
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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight390.50 Da
TPSA77.1 A^2
HBD1
HBA7
SlogP1.89
Fsp30.429
Rotatable Bonds3
Rings5 (3 aromatic)
QED0.732
SA Score2.77 (1=easy, 10=hard)
CNS MPO3.15 / 4.0
FormulaC21H26N8
Exact Mass390.228
Classification
Scaffold (Murcko)C1CCC(C2CC3CCC(C4CCCC4)CC3C(C3CCCCC3)C2)CC1
Source Versionsv12
Best Source Score0.4767
Best Source Rank#775
Hinge Binder Aminopyrazole DAD
InChIKeyRRHCEFRNUKPQCQ-UHFFFAOYSA-N
Filter PassYes