BBP-18304 Yellow

Cc1cc(Nc2cc(N3CCN(C)CC3)nc(-c3ccc(Cl)c(F)c3)n2)n[nH]1
0.532
Platform Score
2D Structure
BBP-18304
C19H21ClFN7 | Exact mass: 401.1531
Key Metrics
-7.4
Vina (kcal/mol)
#825
Docking Rank
1
Hinge Binder
73
TPSA
402
MW
2
HBD
3.5
SlogP
Display Controls
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PLK4 Docking Result
-7.37
kcal/mol (molecular docking)
Docking Rank#825 of 1,249
Consensus Score0.2698
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 Weight401.88 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.46
Fsp30.316
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.697
SA Score2.56 (1=easy, 10=hard)
CNS MPO2.56 / 4.0
FormulaC19H21ClFN7
Exact Mass401.1531
Classification
Scaffold (Murcko)C1CCC(C2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv13,v14
Best Source Score0.6370
Best Source Rank#81
Hinge Binder Aminopyrazole DAD
InChIKeyWBOFKNFSYKJPAV-UHFFFAOYSA-N
Filter PassYes