BBP-18395 Red

Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(N(C)C2CCN(Cc3ccc(F)cc3)CC2)n1
0.444
Platform Score
2D Structure
BBP-18395
C24H30FN7 | Exact mass: 435.2547
Key Metrics
-7.5
Vina (kcal/mol)
#579
Docking Rank
1
Hinge Binder
73
TPSA
436
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-7.48
kcal/mol (molecular docking)
Docking Rank#579 of 1,249
Consensus Score0.2881
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Fail
hERG Risk pIC50 1.0 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityNegative
Flags: ["hERG_risk", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight435.55 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.37
Fsp30.458
Rotatable Bonds7
Rings5 (3 aromatic)
QED0.574
SA Score2.72 (1=easy, 10=hard)
CNS MPO1.86 / 4.0
FormulaC24H30FN7
Exact Mass435.2547
Classification
Scaffold (Murcko)C1CCC(CC2CCC(CC3CCCC(CC4CCC(C5CC5)C4)C3)CC2)CC1
Source Versionsv13
Best Source Score0.6029
Best Source Rank#191
Hinge Binder Aminopyrazole DAD
InChIKeyKPRZWRCPBMVITB-UHFFFAOYSA-N
Filter PassYes