BBP-19681 Yellow

Cc1cc(Nc2cccc(C3CCN(c4ncc5c(n4)CCN(C)C5)C3)c2)n[nH]1
0.572
Platform Score
2D Structure
BBP-19681
C22H27N7 | Exact mass: 389.2328
Key Metrics
-7.4
Vina (kcal/mol)
#754
Docking Rank
1
Hinge Binder
73
TPSA
390
MW
2
HBD
3.2
SlogP
Display Controls
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PLK4 Docking Result
-7.41
kcal/mol (molecular docking)
Docking Rank#754 of 1,249
Consensus Score0.2752
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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight389.51 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.23
Fsp30.409
Rotatable Bonds4
Rings5 (3 aromatic)
QED0.714
SA Score3.18 (1=easy, 10=hard)
CNS MPO2.76 / 4.0
FormulaC22H27N7
Exact Mass389.2328
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC(C4CCC5CCCCC5C4)C3)C2)C1
Source Versionsv14
Best Source Score0.6540
Best Source Rank#584
Hinge Binder Aminopyrazole DAD
InChIKeyCDECMQPXZVGPDG-UHFFFAOYSA-N
Filter PassYes