BBP-20398 Yellow

Cc1cc(Nc2ccnc(C3CCN(C(=O)c4c(F)cc(Cl)cc4F)C3)c2)n[nH]1
0.501
Platform Score
2D Structure
BBP-20398
C20H18ClF2N5O | Exact mass: 417.1168
Key Metrics
-7.3
Vina (kcal/mol)
#1061
Docking Rank
1
Hinge Binder
74
TPSA
418
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-7.29
kcal/mol (molecular docking)
Docking Rank#1061 of 1,249
Consensus Score0.2563
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 Weight417.85 Da
TPSA73.9 A^2
HBD2
HBA4
SlogP4.42
Fsp30.250
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.659
SA Score3.21 (1=easy, 10=hard)
CNS MPO1.95 / 4.0
FormulaC20H18ClF2N5O
Exact Mass417.1168
Classification
Scaffold (Murcko)CC(C1CCCCC1)C1CCC(C2CCCC(CC3CCCC3)C2)C1
Source Versionsv15
Best Source Score0.6725
Best Source Rank#479
Hinge Binder Aminopyrazole DAD
InChIKeyJCPUGKLRQKJKAY-UHFFFAOYSA-N
Filter PassYes