BBP-21691 Green

Cc1cc(Nc2cc(N3CCN(c4cnc(C(F)(F)F)cn4)CC3)ccc2F)n[nH]1
0.533
Platform Score
2D Structure
BBP-21691
C19H19F4N7 | Exact mass: 421.1638
Key Metrics
-7.7
Vina (kcal/mol)
#325
Docking Rank
1
Hinge Binder
73
TPSA
421
MW
2
HBD
3.7
SlogP
Display Controls
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PLK4 Docking Result
-7.66
kcal/mol (molecular docking)
Docking Rank#325 of 1,249
Consensus Score0.3161
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 Weight421.40 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.74
Fsp30.316
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.626
SA Score2.70 (1=easy, 10=hard)
CNS MPO2.28 / 4.0
FormulaC19H19F4N7
Exact Mass421.1638
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv16
Best Source Score0.6190
Best Source Rank#902
Hinge Binder Aminopyrazole DAD
InChIKeyRKJWWRDXNXSJIP-UHFFFAOYSA-N
Filter PassYes