BBP-19257 Red

Cc1cc(Nc2cc(C3CCCCN(C)C3)nc(-c3cc(F)ccc3F)n2)n[nH]1
0.522
Platform Score
2D Structure
BBP-19257
C21H24F2N6 | Exact mass: 398.2031
Key Metrics
-10.6
Vina (kcal/mol)
#18
Docking Rank
1
Hinge Binder
70
TPSA
398
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-10.63
kcal/mol (molecular docking)
Docking Rank#18 of 1,249
Consensus Score0.8018
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
HepatotoxicityPositive
Flags: ["hERG_risk", "hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight398.46 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.40
Fsp30.381
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.682
SA Score3.18 (1=easy, 10=hard)
CNS MPO2.16 / 4.0
FormulaC21H24F2N6
Exact Mass398.2031
Classification
Scaffold (Murcko)C1CCCC(C2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv14
Best Source Score0.7010
Best Source Rank#123
Hinge Binder Aminopyrazole DAD
InChIKeyZHNQACMPSHJBSP-UHFFFAOYSA-N
Filter PassYes