BBP-18087 Red

Cc1cc(Nc2cc(N3CCC(N4CCCC4)CC3)c(F)cc2C)n[nH]1
0.400
Platform Score
2D Structure
BBP-18087
C20H28FN5 | Exact mass: 357.2329
Key Metrics
-6.5
Vina (kcal/mol)
#2937
Docking Rank
1
Hinge Binder
47
TPSA
357
MW
2
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-6.53
kcal/mol (molecular docking)
Docking Rank#2937 of 1,249
Consensus Score0.1329
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 InhibitorNon-inhibitor
HepatotoxicityNegative
Flags: ["hERG_risk", "P-gp_substrate"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight357.48 Da
TPSA47.2 A^2
HBD2
HBA4
SlogP3.97
Fsp30.550
Rotatable Bonds4
Rings4 (2 aromatic)
QED0.869
SA Score2.53 (1=easy, 10=hard)
CNS MPO2.92 / 4.0
FormulaC20H28FN5
Exact Mass357.2329
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC(C4CCCC4)CC3)C2)C1
Source Versionsv12
Best Source Score0.4687
Best Source Rank#856
Hinge Binder Aminopyrazole DAD
InChIKeySISMQVLADQGWRD-UHFFFAOYSA-N
Filter PassYes