BBP-19438 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCCN(c3cc(C4CC4)nn3C)C2)n1
0.521
Platform Score
2D Structure
BBP-19438
C22H29N7 | Exact mass: 391.2484
Key Metrics
-6.9
Vina (kcal/mol)
#2216
Docking Rank
1
Hinge Binder
75
TPSA
392
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-6.92
kcal/mol (molecular docking)
Docking Rank#2216 of 1,249
Consensus Score0.1951
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityNegative
Flags: ["P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight391.52 Da
TPSA74.7 A^2
HBD2
HBA6
SlogP4.16
Fsp30.500
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.683
SA Score3.51 (1=easy, 10=hard)
CNS MPO2.26 / 4.0
FormulaC22H29N7
Exact Mass391.2484
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCCC(C4CCC(C5CC5)C4)C3)C2)C1
Source Versionsv14,v15
Best Source Score0.6796
Best Source Rank#316
Hinge Binder Aminopyrazole DAD
InChIKeyRUDHCQSCVXNQGQ-UHFFFAOYSA-N
Filter PassYes