BBP-18198 Red

Cc1cccc(NC2CCCN(c3nc(Nc4cc(C)[nH]n4)ccc3F)C2)c1
0.363
Platform Score
2D Structure
BBP-18198
C21H25FN6 | Exact mass: 380.2125
Key Metrics
-6.7
Vina (kcal/mol)
#2708
Docking Rank
1
Hinge Binder
69
TPSA
380
MW
3
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-6.70
kcal/mol (molecular docking)
Docking Rank#2708 of 1,249
Consensus Score0.1592
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 Weight380.47 Da
TPSA68.9 A^2
HBD3
HBA5
SlogP4.38
Fsp30.333
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.613
SA Score2.99 (1=easy, 10=hard)
CNS MPO1.97 / 4.0
FormulaC21H25FN6
Exact Mass380.2125
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv12
Best Source Score0.4602
Best Source Rank#967
Hinge Binder Aminopyrazole DAD
InChIKeyKCSLUPHBAIRGQY-UHFFFAOYSA-N
Filter PassYes