BBP-17436 Yellow

Cc1cc(N=c2nc(N3CCN(c4ccc(F)cn4)CC3)[nH]cc2Cl)n[nH]1
0.418
Platform Score
2D Structure
BBP-17436
C17H18ClFN8 | Exact mass: 388.1327
Key Metrics
-6.7
Vina (kcal/mol)
#2701
Docking Rank
1
Hinge Binder
89
TPSA
389
MW
2
HBD
2.2
SlogP
Display Controls
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PLK4 Docking Result
-6.70
kcal/mol (molecular docking)
Docking Rank#2701 of 1,249
Consensus Score0.1598
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight388.84 Da
TPSA89.1 A^2
HBD2
HBA6
SlogP2.19
Fsp30.294
Rotatable Bonds3
Rings4 (3 aromatic)
QED0.718
SA Score3.34 (1=easy, 10=hard)
CNS MPO2.68 / 4.0
FormulaC17H18ClFN8
Exact Mass388.1327
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv12
Best Source Score0.5478
Best Source Rank#192
Hinge Binder Aminopyrazole DAD
InChIKeyQPAKBDJCZPLDJE-UHFFFAOYSA-N
Filter PassYes