BBP-21621 Yellow

CCCN1CCC(c2cc(Nc3cc(C)[nH]n3)nc(N(C)c3ccc(F)nc3)n2)CC1
0.441
Platform Score
2D Structure
BBP-21621
C22H29FN8 | Exact mass: 424.2499
Key Metrics
-6.7
Vina (kcal/mol)
#2770
Docking Rank
1
Hinge Binder
86
TPSA
425
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-6.66
kcal/mol (molecular docking)
Docking Rank#2770 of 1,249
Consensus Score0.1538
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-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 Weight424.53 Da
TPSA85.9 A^2
HBD2
HBA7
SlogP4.14
Fsp30.455
Rotatable Bonds7
Rings4 (3 aromatic)
QED0.551
SA Score3.01 (1=easy, 10=hard)
CNS MPO1.89 / 4.0
FormulaC22H29FN8
Exact Mass424.2499
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv16
Best Source Score0.6326
Best Source Rank#829
Hinge Binder Aminopyrazole DAD
InChIKeyNKGMXYUSGUXXGB-UHFFFAOYSA-N
Filter PassYes