BBP-20253 Red

Cc1cc(Nc2cc(C3CCN(Cc4ccnc(C)c4F)CC3)nc(N(C)C)n2)n[nH]1
0.338
Platform Score
2D Structure
BBP-20253
C22H29FN8 | Exact mass: 424.2499
Key Metrics
-6.6
Vina (kcal/mol)
#2829
Docking Rank
1
Hinge Binder
86
TPSA
425
MW
2
HBD
3.5
SlogP
Display Controls
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PLK4 Docking Result
-6.62
kcal/mol (molecular docking)
Docking Rank#2829 of 1,249
Consensus Score0.1469
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Fail
hERG Risk pIC50 1.0 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityNegative
Flags: ["hERG_risk", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight424.53 Da
TPSA85.9 A^2
HBD2
HBA7
SlogP3.54
Fsp30.455
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.626
SA Score2.99 (1=easy, 10=hard)
CNS MPO2.20 / 4.0
FormulaC22H29FN8
Exact Mass424.2499
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv15
Best Source Score0.6922
Best Source Rank#306
Hinge Binder Aminopyrazole DAD
InChIKeyRFJXHOIPUXBYBO-UHFFFAOYSA-N
Filter PassYes