BBP-21270 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(Cc3cnn(C)c3C)CC2)n1
0.536
Platform Score
2D Structure
BBP-21270
C21H29N7 | Exact mass: 379.2484
Key Metrics
-6.5
Vina (kcal/mol)
#2939
Docking Rank
1
Hinge Binder
75
TPSA
380
MW
2
HBD
3.6
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-6.53
kcal/mol (molecular docking)
Docking Rank#2939 of 1,249
Consensus Score0.1329
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 InhibitorNon-inhibitor
HepatotoxicityNegative
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight379.51 Da
TPSA74.7 A^2
HBD2
HBA6
SlogP3.59
Fsp30.476
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.709
SA Score2.80 (1=easy, 10=hard)
CNS MPO2.63 / 4.0
FormulaC21H29N7
Exact Mass379.2484
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)C1
Source Versionsv16
Best Source Score0.6903
Best Source Rank#448
Hinge Binder Aminopyrazole DAD
InChIKeyUEIHTEIVIBCKEW-UHFFFAOYSA-N
Filter PassYes