BBP-20404 Green

Cc1cc(N2CCC(c3cc(Nc4cc(C)[nH]n4)cnc3C)C2)nc(C2CC2)n1
0.495
Platform Score
2D Structure
BBP-20404
C22H27N7 | Exact mass: 389.2328
Key Metrics
-8.1
Vina (kcal/mol)
#59
Docking Rank
1
Hinge Binder
83
TPSA
390
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-8.11
kcal/mol (molecular docking)
Docking Rank#59 of 1,249
Consensus Score0.3896
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 Weight389.51 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP4.13
Fsp30.455
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.682
SA Score3.38 (1=easy, 10=hard)
CNS MPO2.19 / 4.0
FormulaC22H27N7
Exact Mass389.2328
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC(C4CCCC(C5CC5)C4)C3)C2)C1
Source Versionsv15
Best Source Score0.6717
Best Source Rank#486
Hinge Binder Aminopyrazole DAD
InChIKeyUXRKLLJWKWFKCO-UHFFFAOYSA-N
Filter PassYes