BBP-19450 Yellow

Cc1cc(N(C)c2ncc(F)c(N3CCCC(C(C)c4ncc(F)cc4F)C3)n2)n[nH]1
0.506
Platform Score
2D Structure
BBP-19450
C21H24F3N7 | Exact mass: 431.2045
Key Metrics
-7.2
Vina (kcal/mol)
#1271
Docking Rank
1
Hinge Binder
74
TPSA
431
MW
1
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-7.22
kcal/mol (molecular docking)
Docking Rank#1271 of 1,249
Consensus Score0.2451
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 Weight431.47 Da
TPSA73.8 A^2
HBD1
HBA6
SlogP4.11
Fsp30.429
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.655
SA Score4.05 (1=easy, 10=hard)
CNS MPO2.35 / 4.0
FormulaC21H24F3N7
Exact Mass431.2045
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv14
Best Source Score0.6786
Best Source Rank#328
Hinge Binder Aminopyrazole DAD
InChIKeyOKLPGTGSBAPSMG-UHFFFAOYSA-N
Filter PassYes