BBP-21207 Yellow

Cc1nc(Nc2cc(C)[nH]n2)cc(C2CCN(Cc3cc(F)cn3C)CC2)n1
0.529
Platform Score
2D Structure
BBP-21207
C20H26FN7 | Exact mass: 383.2234
Key Metrics
-6.5
Vina (kcal/mol)
#3005
Docking Rank
1
Hinge Binder
75
TPSA
383
MW
2
HBD
3.4
SlogP
Display Controls
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PLK4 Docking Result
-6.45
kcal/mol (molecular docking)
Docking Rank#3005 of 1,249
Consensus Score0.1191
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
Flags: ["P-gp_substrate"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight383.48 Da
TPSA74.7 A^2
HBD2
HBA6
SlogP3.42
Fsp30.450
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.706
SA Score3.02 (1=easy, 10=hard)
CNS MPO2.69 / 4.0
FormulaC20H26FN7
Exact Mass383.2234
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)C1
Source Versionsv16
Best Source Score0.6998
Best Source Rank#374
Hinge Binder Aminopyrazole DAD
InChIKeyKLSXBLQKFJLFHK-UHFFFAOYSA-N
Filter PassYes