BBP-21393 Yellow

Cc1cc(Nc2cc(C3CCN(c4nnc(C5CC5)s4)C3)ccc2F)n[nH]1
0.533
Platform Score
2D Structure
BBP-21393
C19H21FN6S | Exact mass: 384.1532
Key Metrics
-7.0
Vina (kcal/mol)
#1926
Docking Rank
1
Hinge Binder
70
TPSA
384
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-7.02
kcal/mol (molecular docking)
Docking Rank#1926 of 1,249
Consensus Score0.2116
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.6 (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 Weight384.48 Da
TPSA69.7 A^2
HBD2
HBA6
SlogP4.32
Fsp30.421
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.685
SA Score3.25 (1=easy, 10=hard)
CNS MPO2.29 / 4.0
FormulaC19H21FN6S
Exact Mass384.1532
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC(C4CCC(C5CC5)C4)C3)C2)C1
Source Versionsv16
Best Source Score0.6741
Best Source Rank#580
Hinge Binder Aminopyrazole DAD
InChIKeyMYKFDSROWPMPCU-UHFFFAOYSA-N
Filter PassYes