BBP-21972 Yellow

CCN(c1nc(Nc2cc(C)[nH]n2)cc(C2CC2)n1)C(C)c1ncc(F)cc1F
0.422
Platform Score
2D Structure
BBP-21972
C20H23F2N7 | Exact mass: 399.1983
Key Metrics
-6.7
Vina (kcal/mol)
#2679
Docking Rank
1
Hinge Binder
83
TPSA
399
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-6.71
kcal/mol (molecular docking)
Docking Rank#2679 of 1,249
Consensus Score0.1618
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.7 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight399.45 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP4.39
Fsp30.400
Rotatable Bonds7
Rings4 (3 aromatic)
QED0.613
SA Score3.65 (1=easy, 10=hard)
CNS MPO1.99 / 4.0
FormulaC20H23F2N7
Exact Mass399.1983
Classification
Scaffold (Murcko)C1CCC(CCC2CC(CC3CCCC3)CC(C3CC3)C2)CC1
Source Versionsv17
Best Source Score0.7351
Best Source Rank#269
Hinge Binder Aminopyrazole DAD
InChIKeyPCTCSMYEPCDCRU-UHFFFAOYSA-N
Filter PassYes