BBP-10102 Yellow

Cc1cc(Nc2nc(N(C)c3c(F)cc(C4COC(C)CN4C)cc3F)ncc2F)n[nH]1
0.437
Platform Score
2D Structure
BBP-10102
C21H24F3N7O | Exact mass: 447.1994
Key Metrics
-6.6
Vina (kcal/mol)
#2849
Docking Rank
1
Hinge Binder
82
TPSA
447
MW
2
HBD
3.8
SlogP
Display Controls
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PLK4 Docking Result
-6.61
kcal/mol (molecular docking)
Docking Rank#2849 of 1,249
Consensus Score0.1445
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 Weight447.47 Da
TPSA82.2 A^2
HBD2
HBA7
SlogP3.83
Fsp30.381
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.615
SA Score4.00 (1=easy, 10=hard)
CNS MPO1.93 / 4.0
FormulaC21H24F3N7O
Exact Mass447.1994
Classification
Scaffold (Murcko)C1CCC(C2CCC(CC3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv25
Best Source Score0.8712
Best Source Rank#643
Hinge Binder Aminopyrazole DAD
InChIKeyBPLKGKOIDXLUBA-UHFFFAOYSA-N
Filter PassYes