BBP-16539 Yellow

CSc1cccc(-c2nc3ccc(N4CCN(C)CC4)cn3c2Nc2cc(C)[nH]n2)c1
0.506
Platform Score
2D Structure
BBP-16539
C23H27N7S | Exact mass: 433.2049
Key Metrics
-6.5
Vina (kcal/mol)
#2936
Docking Rank
1
Hinge Binder
64
TPSA
434
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-6.53
kcal/mol (molecular docking)
Docking Rank#2936 of 1,249
Consensus Score0.1329
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 Weight433.59 Da
TPSA64.5 A^2
HBD2
HBA7
SlogP4.25
Fsp30.304
Rotatable Bonds5
Rings5 (4 aromatic)
QED0.459
SA Score2.82 (1=easy, 10=hard)
CNS MPO2.04 / 4.0
FormulaC23H27N7S
Exact Mass433.2049
Classification
Scaffold (Murcko)C1CCC(C2CCC3CC(C4CCCCC4)C(CC4CCCC4)C3C2)CC1
Source Versionsv10
Best Source Score0.4855
Best Source Rank#265
Hinge Binder Aminopyrazole DAD
InChIKeyBLSPLBFAKFIRHO-UHFFFAOYSA-N
Filter PassYes