BBP-21504 Yellow

Cc1cccc(C(=O)N2CCC(c3cc(F)cc(Nc4cc(C)[nH]n4)c3)C2)n1
0.529
Platform Score
2D Structure
BBP-21504
C21H22FN5O | Exact mass: 379.1808
Key Metrics
-7.1
Vina (kcal/mol)
#1640
Docking Rank
1
Hinge Binder
74
TPSA
379
MW
2
HBD
3.9
SlogP
Display Controls
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PLK4 Docking Result
-7.11
kcal/mol (molecular docking)
Docking Rank#1640 of 1,249
Consensus Score0.2268
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 Weight379.44 Da
TPSA73.9 A^2
HBD2
HBA4
SlogP3.93
Fsp30.286
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.720
SA Score3.00 (1=easy, 10=hard)
CNS MPO2.47 / 4.0
FormulaC21H22FN5O
Exact Mass379.1808
Classification
Scaffold (Murcko)CC(C1CCCCC1)C1CCC(C2CCCC(CC3CCCC3)C2)C1
Source Versionsv16
Best Source Score0.6545
Best Source Rank#706
Hinge Binder Aminopyrazole DAD
InChIKeyRGJUASHNQYAORF-UHFFFAOYSA-N
Filter PassYes