BBP-18269 Yellow

Cc1cc(Nc2ncc(F)c(N3CCN(c4cc(Cl)ccc4C)CC3)n2)n[nH]1
0.508
Platform Score
2D Structure
BBP-18269
C19H21ClFN7 | Exact mass: 401.1531
Key Metrics
-6.6
Vina (kcal/mol)
#2804
Docking Rank
1
Hinge Binder
73
TPSA
402
MW
2
HBD
3.7
SlogP
Display Controls
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PLK4 Docking Result
-6.64
kcal/mol (molecular docking)
Docking Rank#2804 of 1,249
Consensus Score0.1495
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
HepatotoxicityPositive
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight401.88 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.68
Fsp30.316
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.694
SA Score2.52 (1=easy, 10=hard)
CNS MPO2.45 / 4.0
FormulaC19H21ClFN7
Exact Mass401.1531
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv13,v14
Best Source Score0.6611
Best Source Rank#43
Hinge Binder Aminopyrazole DAD
InChIKeyCXVUNAONFHWOLK-UHFFFAOYSA-N
Filter PassYes