BBP-17471 Yellow

Cc1cc(N=c2[nH]c3c(s2)C(c2cc(F)ccc2F)NC3(C)C)n[nH]1
0.519
Platform Score
2D Structure
BBP-17471
C17H17F2N5S | Exact mass: 361.1173
Key Metrics
-6.6
Vina (kcal/mol)
#2859
Docking Rank
1
Hinge Binder
69
TPSA
361
MW
3
HBD
3.5
SlogP
Display Controls
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PLK4 Docking Result
-6.60
kcal/mol (molecular docking)
Docking Rank#2859 of 1,249
Consensus Score0.1435
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight361.42 Da
TPSA68.9 A^2
HBD3
HBA4
SlogP3.55
Fsp30.294
Rotatable Bonds2
Rings4 (3 aromatic)
QED0.653
SA Score4.17 (1=easy, 10=hard)
CNS MPO2.52 / 4.0
FormulaC17H17F2N5S
Exact Mass361.1173
Classification
Scaffold (Murcko)C1CCC(C2CCC3CC(CC4CCCC4)CC32)CC1
Source Versionsv12
Best Source Score0.5424
Best Source Rank#230
Hinge Binder Aminopyrazole DAD
InChIKeyLAMNITXUWSFZPK-UHFFFAOYSA-N
Filter PassYes