BBP-20039 Yellow

Cc1cc(Nc2cc(C3CC3)[nH]n2)cc(-c2ccnc(N3CCN(C)CC3)c2)c1C
0.542
Platform Score
2D Structure
BBP-20039
C24H30N6 | Exact mass: 402.2532
Key Metrics
-7.4
Vina (kcal/mol)
#867
Docking Rank
1
Hinge Binder
60
TPSA
403
MW
2
HBD
4.5
SlogP
Display Controls
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PLK4 Docking Result
-7.36
kcal/mol (molecular docking)
Docking Rank#867 of 1,249
Consensus Score0.2670
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 Weight402.55 Da
TPSA60.1 A^2
HBD2
HBA5
SlogP4.46
Fsp30.417
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.660
SA Score2.65 (1=easy, 10=hard)
CNS MPO2.21 / 4.0
FormulaC24H30N6
Exact Mass402.2532
Classification
Scaffold (Murcko)C1CCC(C2CCCC(C3CCCC(CC4CCC(C5CC5)C4)C3)C2)CC1
Source Versionsv14
Best Source Score0.6186
Best Source Rank#987
Hinge Binder Aminopyrazole DAD
InChIKeyMMADBVLOBTVMPP-UHFFFAOYSA-N
Filter PassYes