BBP-20624 Yellow

Cc1cc(N(C)c2ncc(Cl)c(N3CCN(C(=O)c4cccc(F)c4F)CC3)n2)n[nH]1
0.443
Platform Score
2D Structure
BBP-20624
C20H20ClF2N7O | Exact mass: 447.1386
Key Metrics
-6.2
Vina (kcal/mol)
#3117
Docking Rank
1
Hinge Binder
81
TPSA
448
MW
1
HBD
3.2
SlogP
Display Controls
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PLK4 Docking Result
-6.24
kcal/mol (molecular docking)
Docking Rank#3117 of 1,249
Consensus Score0.0850
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-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 Weight447.88 Da
TPSA81.2 A^2
HBD1
HBA6
SlogP3.17
Fsp30.300
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.661
SA Score2.91 (1=easy, 10=hard)
CNS MPO2.60 / 4.0
FormulaC20H20ClF2N7O
Exact Mass447.1386
Classification
Scaffold (Murcko)CC(C1CCCCC1)C1CCC(C2CCCC(CC3CCCC3)C2)CC1
Source Versionsv15
Best Source Score0.6327
Best Source Rank#730
Hinge Binder Aminopyrazole DAD
InChIKeyMWFYORLHYKGROW-UHFFFAOYSA-N
Filter PassYes