BBP-27404 Yellow

Cc1cc(Nc2nc(N(C)c3cc(C)n(C)c3C)nc(N3CCCC3)c2C2CC2)n[nH]1
0.567
Platform Score
2D Structure
BBP-27404
C23H32N8 | Exact mass: 420.275
Key Metrics
-7.3
Vina (kcal/mol)
#1017
Docking Rank
1
Hinge Binder
78
TPSA
421
MW
2
HBD
4.5
SlogP
Display Controls
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PLK4 Docking Result
-7.30
kcal/mol (molecular docking)
Docking Rank#1017 of 1,249
Consensus Score0.2587
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 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight420.57 Da
TPSA77.9 A^2
HBD2
HBA7
SlogP4.45
Fsp30.522
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.613
SA Score3.22 (1=easy, 10=hard)
CNS MPO1.87 / 4.0
FormulaC23H32N8
Exact Mass420.275
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)C(C3CC3)C(C3CCCC3)C2)C1
Source Versionsv34
Best Source Score0.7221
Best Source Rank#738
Hinge Binder Aminopyrazole DAD
InChIKeyQVTKQRFRFYMGJP-UHFFFAOYSA-N
Filter PassYes