BBP-20716 Yellow

CCCc1cnc(N2CCC(c3nccc(Nc4cc(C)[nH]n4)c3C)CC2)nc1
0.428
Platform Score
2D Structure
BBP-20716
C22H29N7 | Exact mass: 391.2484
Key Metrics
-6.3
Vina (kcal/mol)
#3077
Docking Rank
1
Hinge Binder
83
TPSA
392
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-6.35
kcal/mol (molecular docking)
Docking Rank#3077 of 1,249
Consensus Score0.1025
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight391.52 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP4.29
Fsp30.455
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.652
SA Score2.82 (1=easy, 10=hard)
CNS MPO2.10 / 4.0
FormulaC22H29N7
Exact Mass391.2484
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv15
Best Source Score0.6097
Best Source Rank#825
Hinge Binder Aminopyrazole DAD
InChIKeyAIFOFAZAJNAMSQ-UHFFFAOYSA-N
Filter PassYes