BBP-18372 Yellow

Cc1cc(Nc2cc(C3CC3)[nH]n2)cc(-c2cc(N3CCN(C)CC3)c(=O)n(C)c2)n1
0.523
Platform Score
2D Structure
BBP-18372
C23H29N7O | Exact mass: 419.2434
Key Metrics
-6.9
Vina (kcal/mol)
#2310
Docking Rank
1
Hinge Binder
82
TPSA
420
MW
2
HBD
2.9
SlogP
Display Controls
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PLK4 Docking Result
-6.88
kcal/mol (molecular docking)
Docking Rank#2310 of 1,249
Consensus Score0.1896
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 Weight419.53 Da
TPSA82.1 A^2
HBD2
HBA7
SlogP2.85
Fsp30.435
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.662
SA Score2.92 (1=easy, 10=hard)
CNS MPO2.55 / 4.0
FormulaC23H29N7O
Exact Mass419.2434
Classification
Scaffold (Murcko)CC1CCC(C2CCCC(CC3CCC(C4CC4)C3)C2)CC1C1CCCCC1
Source Versionsv13
Best Source Score0.6069
Best Source Rank#166
Hinge Binder Aminopyrazole DAD
InChIKeyIAKYEJJIYCQSIZ-UHFFFAOYSA-N
Filter PassYes