BBP-20379 Yellow

Cc1cc(Nc2cc(C3CCN(C)CC3)nc(Cc3c(Cl)cncc3Cl)n2)n[nH]1
0.431
Platform Score
2D Structure
BBP-20379
C20H23Cl2N7 | Exact mass: 431.1392
Key Metrics
-6.7
Vina (kcal/mol)
#2644
Docking Rank
1
Hinge Binder
83
TPSA
432
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-6.74
kcal/mol (molecular docking)
Docking Rank#2644 of 1,249
Consensus Score0.1665
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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight432.36 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP4.35
Fsp30.400
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.624
SA Score2.98 (1=easy, 10=hard)
CNS MPO1.77 / 4.0
FormulaC20H23Cl2N7
Exact Mass431.1392
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv15
Best Source Score0.6741
Best Source Rank#459
Hinge Binder Aminopyrazole DAD
InChIKeyBNECLDBPLJDCKV-UHFFFAOYSA-N
Filter PassYes