BBP-27618 Yellow

Cc1cc(Nc2nc(N3CCN(C)CC3)nc(-c3cc(F)c(F)c(F)c3)c2C2CC2)n[nH]1
0.504
Platform Score
2D Structure
BBP-27618
C22H24F3N7 | Exact mass: 443.2045
Key Metrics
-6.4
Vina (kcal/mol)
#3032
Docking Rank
1
Hinge Binder
73
TPSA
443
MW
2
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-6.42
kcal/mol (molecular docking)
Docking Rank#3032 of 1,249
Consensus Score0.1137
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 Weight443.48 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.96
Fsp30.409
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.582
SA Score2.90 (1=easy, 10=hard)
CNS MPO2.01 / 4.0
FormulaC22H24F3N7
Exact Mass443.2045
Classification
Scaffold (Murcko)C1CCC(C2CC(CC3CCCC3)C(C3CC3)C(C3CCCCC3)C2)CC1
Source Versionsv34
Best Source Score0.7069
Best Source Rank#971
Hinge Binder Aminopyrazole DAD
InChIKeyXNZSVGWEYWQQOJ-UHFFFAOYSA-N
Filter PassYes