BBP-18790 Yellow

Cc1cccc(N2CCN(C(=O)c3cnc(Nc4cc(C)[nH]n4)c4ccccc34)CC2)c1
0.539
Platform Score
2D Structure
BBP-18790
C25H26N6O | Exact mass: 426.2168
Key Metrics
-7.3
Vina (kcal/mol)
#1077
Docking Rank
1
Hinge Binder
77
TPSA
427
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-7.28
kcal/mol (molecular docking)
Docking Rank#1077 of 1,249
Consensus Score0.2554
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (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 Weight426.52 Da
TPSA77.2 A^2
HBD2
HBA5
SlogP4.28
Fsp30.240
Rotatable Bonds4
Rings5 (4 aromatic)
QED0.509
SA Score2.41 (1=easy, 10=hard)
CNS MPO1.92 / 4.0
FormulaC25H26N6O
Exact Mass426.2168
Classification
Scaffold (Murcko)CC(C1CCC(C2CCCCC2)CC1)C1CCC(CC2CCCC2)C2CCCCC21
Source Versionsv13
Best Source Score0.5297
Best Source Rank#639
Hinge Binder Aminopyrazole DAD
InChIKeyRBIPBEPMFJKXAK-UHFFFAOYSA-N
Filter PassYes