BBP-21140 Yellow

Cc1cc(Nc2cccc(C3CCN(c4nc(N(C)C)ncc4Cl)C3)c2)n[nH]1
0.511
Platform Score
2D Structure
BBP-21140
C20H24ClN7 | Exact mass: 397.1782
Key Metrics
-6.8
Vina (kcal/mol)
#2543
Docking Rank
1
Hinge Binder
73
TPSA
398
MW
2
HBD
4.0
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-6.79
kcal/mol (molecular docking)
Docking Rank#2543 of 1,249
Consensus Score0.1744
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (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 Weight397.91 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.96
Fsp30.350
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.678
SA Score3.19 (1=easy, 10=hard)
CNS MPO2.33 / 4.0
FormulaC20H24ClN7
Exact Mass397.1782
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv16,v17
Best Source Score0.7103
Best Source Rank#295
Hinge Binder Aminopyrazole DAD
InChIKeyMEMWTPWCQVSBLC-UHFFFAOYSA-N
Filter PassYes