BBP-20545 Yellow

Cc1cc(Nc2cc(C3CCCN(C)C3)nc(-c3cncc(F)c3)n2)n[nH]1
0.449
Platform Score
2D Structure
BBP-20545
C19H22FN7 | Exact mass: 367.1921
Key Metrics
-6.7
Vina (kcal/mol)
#2678
Docking Rank
1
Hinge Binder
83
TPSA
367
MW
2
HBD
3.3
SlogP
Display Controls
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PLK4 Docking Result
-6.71
kcal/mol (molecular docking)
Docking Rank#2678 of 1,249
Consensus Score0.1618
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight367.43 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP3.26
Fsp30.368
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.737
SA Score3.30 (1=easy, 10=hard)
CNS MPO2.78 / 4.0
FormulaC19H22FN7
Exact Mass367.1921
Classification
Scaffold (Murcko)C1CCC(C2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv15
Best Source Score0.6507
Best Source Rank#639
Hinge Binder Aminopyrazole DAD
InChIKeyRFNZHRCAYSOHTA-UHFFFAOYSA-N
Filter PassYes