BBP-22118 Yellow

Cc1cc(Nc2cc(C3CC3)nc(N(C)c3ccc(C(C)C)nc3)n2)n[nH]1
0.442
Platform Score
2D Structure
BBP-22118
C20H25N7 | Exact mass: 363.2171
Key Metrics
-6.9
Vina (kcal/mol)
#2336
Docking Rank
1
Hinge Binder
83
TPSA
363
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-6.87
kcal/mol (molecular docking)
Docking Rank#2336 of 1,249
Consensus Score0.1878
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.7 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight363.47 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP4.42
Fsp30.400
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.675
SA Score3.00 (1=easy, 10=hard)
CNS MPO2.23 / 4.0
FormulaC20H25N7
Exact Mass363.2171
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CC3)C2)CC1
Source Versionsv17
Best Source Score0.7150
Best Source Rank#461
Hinge Binder Aminopyrazole DAD
InChIKeyIPLGNBCIABWVJU-UHFFFAOYSA-N
Filter PassYes