BBP-18783 Yellow

CC(=O)c1cc(N2CCN(Cc3cccc(NC(=O)c4ccc(F)c(F)c4)c3)CC2)n[nH]1
0.492
Platform Score
2D Structure
BBP-18783
C23H23F2N5O2 | Exact mass: 439.182
Key Metrics
-7.3
Vina (kcal/mol)
#1121
Docking Rank
1
Hinge Binder
81
TPSA
439
MW
2
HBD
3.5
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-7.27
kcal/mol (molecular docking)
Docking Rank#1121 of 1,249
Consensus Score0.2528
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (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 Weight439.47 Da
TPSA81.3 A^2
HBD2
HBA5
SlogP3.46
Fsp30.261
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.575
SA Score2.40 (1=easy, 10=hard)
CNS MPO2.18 / 4.0
FormulaC23H23F2N5O2
Exact Mass439.182
Classification
Scaffold (Murcko)CC(CC1CCCC(CC2CCC(C3CCCC3)CC2)C1)C1CCCCC1
Source Versionsv13
Best Source Score0.5310
Best Source Rank#632
Hinge Binder Aminopyrazole DAD
InChIKeyBZZCERJWCUMQFF-UHFFFAOYSA-N
Filter PassYes