BBP-23612 Red

CC(C)Cc1c[nH]nc1Nc1nc(N(C)c2ccc(F)cn2)ncc1C1CC1
0.319
Platform Score
2D Structure
BBP-23612
C20H24FN7 | Exact mass: 381.2077
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
83
TPSA
381
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
N/A
kcal/mol (molecular docking)
Docking Rank#- of 1,249
Consensus Score-
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight381.46 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP4.32
Fsp30.400
Rotatable Bonds7
Rings4 (3 aromatic)
QED0.634
SA Score3.33 (1=easy, 10=hard)
CNS MPO2.15 / 4.0
FormulaC20H24FN7
Exact Mass381.2077
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CC3)C(CC3CCCC3)C2)CC1
Source Versionsv21
Best Source Score-
Best Source Rank#262
Hinge Binder Aminopyrazole DAD
InChIKeyBLZJGPMREQZLST-UHFFFAOYSA-N
Filter PassYes