BBP-21517 Yellow

Cc1cc(Nc2cc(C3CCN(c4ccc(Cl)nn4)C3)ccc2F)n[nH]1
0.520
Platform Score
2D Structure
BBP-21517
C18H18ClFN6 | Exact mass: 372.1266
Key Metrics
-7.3
Vina (kcal/mol)
#1142
Docking Rank
1
Hinge Binder
70
TPSA
373
MW
2
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-7.26
kcal/mol (molecular docking)
Docking Rank#1142 of 1,249
Consensus Score0.2518
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.7 (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 Weight372.84 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.04
Fsp30.278
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.723
SA Score3.09 (1=easy, 10=hard)
CNS MPO2.52 / 4.0
FormulaC18H18ClFN6
Exact Mass372.1266
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv16
Best Source Score0.6528
Best Source Rank#719
Hinge Binder Aminopyrazole DAD
InChIKeyLHYCHLPZDQUFBQ-UHFFFAOYSA-N
Filter PassYes