BBP-19712 Red

Cc1cc(N(C)c2nc(N3CCN(Cc4ccc(F)cc4F)CC3)ncc2Cl)n[nH]1
0.420
Platform Score
2D Structure
BBP-19712
C20H22ClF2N7 | Exact mass: 433.1593
Key Metrics
-7.0
Vina (kcal/mol)
#2080
Docking Rank
1
Hinge Binder
64
TPSA
434
MW
1
HBD
3.5
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-6.95
kcal/mol (molecular docking)
Docking Rank#2080 of 1,249
Consensus Score0.2013
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Fail
hERG Risk pIC50 1.0 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hERG_risk", "hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight433.89 Da
TPSA64.2 A^2
HBD1
HBA6
SlogP3.53
Fsp30.350
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.664
SA Score2.86 (1=easy, 10=hard)
CNS MPO2.74 / 4.0
FormulaC20H22ClF2N7
Exact Mass433.1593
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv14
Best Source Score0.6499
Best Source Rank#623
Hinge Binder Aminopyrazole DAD
InChIKeyNOFAIHVUEGCYPA-UHFFFAOYSA-N
Filter PassYes