BBP-22082 Yellow

Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(N(C)c2c(F)ccc(N3CCN(C)CC3)c2F)n1
0.572
Platform Score
2D Structure
BBP-22082
C23H28F2N8 | Exact mass: 454.2405
Key Metrics
-7.2
Vina (kcal/mol)
#1486
Docking Rank
1
Hinge Binder
76
TPSA
455
MW
2
HBD
3.9
SlogP
Display Controls
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PLK4 Docking Result
-7.16
kcal/mol (molecular docking)
Docking Rank#1486 of 1,249
Consensus Score0.2352
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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight454.53 Da
TPSA76.2 A^2
HBD2
HBA7
SlogP3.93
Fsp30.435
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.585
SA Score3.08 (1=easy, 10=hard)
CNS MPO1.91 / 4.0
FormulaC23H28F2N8
Exact Mass454.2405
Classification
Scaffold (Murcko)C1CCC(C2CCCC(CC3CCCC(CC4CCC(C5CC5)C4)C3)C2)CC1
Source Versionsv17
Best Source Score0.7193
Best Source Rank#411
Hinge Binder Aminopyrazole DAD
InChIKeyAZSCAGHTZCMVEE-UHFFFAOYSA-N
Filter PassYes