BBP-20268 Yellow

Cc1cc(Nc2cc(C3CCOC(C)(C)C3)nc(-c3cc(F)ncc3F)n2)n[nH]1
0.422
Platform Score
2D Structure
BBP-20268
C20H22F2N6O | Exact mass: 400.1823
Key Metrics
-7.3
Vina (kcal/mol)
#1150
Docking Rank
1
Hinge Binder
89
TPSA
400
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-7.26
kcal/mol (molecular docking)
Docking Rank#1150 of 1,249
Consensus Score0.2512
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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight400.43 Da
TPSA88.6 A^2
HBD2
HBA6
SlogP4.26
Fsp30.400
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.636
SA Score3.63 (1=easy, 10=hard)
CNS MPO1.97 / 4.0
FormulaC20H22F2N6O
Exact Mass400.1823
Classification
Scaffold (Murcko)C1CCC(C2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv15
Best Source Score0.6894
Best Source Rank#324
Hinge Binder Aminopyrazole DAD
InChIKeyPPFDCMPFYOTPIQ-UHFFFAOYSA-N
Filter PassYes