BBP-20188 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(c3ncc(Cl)n3C)C2)n1
0.507
Platform Score
2D Structure
BBP-20188
C18H22ClN7 | Exact mass: 371.1625
Key Metrics
-6.3
Vina (kcal/mol)
#3107
Docking Rank
1
Hinge Binder
75
TPSA
372
MW
2
HBD
3.5
SlogP
Display Controls
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PLK4 Docking Result
-6.26
kcal/mol (molecular docking)
Docking Rank#3107 of 1,249
Consensus Score0.0884
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight371.88 Da
TPSA74.7 A^2
HBD2
HBA6
SlogP3.55
Fsp30.389
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.733
SA Score3.53 (1=easy, 10=hard)
CNS MPO2.71 / 4.0
FormulaC18H22ClN7
Exact Mass371.1625
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC(C4CCCC4)C3)C2)C1
Source Versionsv15
Best Source Score0.7022
Best Source Rank#215
Hinge Binder Aminopyrazole DAD
InChIKeyDLKFLCHSPHBTMT-UHFFFAOYSA-N
Filter PassYes