BBP-19101 Yellow

Cc1cc(Nc2cc(C3CCN(c4ncnc(NC5CC5)c4C)C3)ccc2C)n[nH]1
0.445
Platform Score
2D Structure
BBP-19101
C23H29N7 | Exact mass: 403.2484
Key Metrics
-6.5
Vina (kcal/mol)
#2929
Docking Rank
1
Hinge Binder
82
TPSA
404
MW
3
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-6.54
kcal/mol (molecular docking)
Docking Rank#2929 of 1,249
Consensus Score0.1340
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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight403.53 Da
TPSA81.8 A^2
HBD3
HBA6
SlogP4.44
Fsp30.435
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.565
SA Score3.21 (1=easy, 10=hard)
CNS MPO1.61 / 4.0
FormulaC23H29N7
Exact Mass403.2484
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC(C4CCCC(CC5CC5)C4)C3)C2)C1
Source Versionsv13
Best Source Score0.4869
Best Source Rank#960
Hinge Binder Aminopyrazole DAD
InChIKeyBVAFLVBBSHFLJD-UHFFFAOYSA-N
Filter PassYes