BBP-21398 Yellow

Cc1cc(Nc2cc(F)cc(C3CCN(C(=O)c4ccc(F)nc4)CC3)c2)n[nH]1
0.525
Platform Score
2D Structure
BBP-21398
C21H21F2N5O | Exact mass: 397.1714
Key Metrics
-7.0
Vina (kcal/mol)
#1885
Docking Rank
1
Hinge Binder
74
TPSA
397
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-7.03
kcal/mol (molecular docking)
Docking Rank#1885 of 1,249
Consensus Score0.2136
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight397.43 Da
TPSA73.9 A^2
HBD2
HBA4
SlogP4.16
Fsp30.286
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.649
SA Score2.59 (1=easy, 10=hard)
CNS MPO2.23 / 4.0
FormulaC21H21F2N5O
Exact Mass397.1714
Classification
Scaffold (Murcko)CC(C1CCCCC1)C1CCC(C2CCCC(CC3CCCC3)C2)CC1
Source Versionsv16
Best Source Score0.6732
Best Source Rank#586
Hinge Binder Aminopyrazole DAD
InChIKeyVQGCQGVJSSHQJX-UHFFFAOYSA-N
Filter PassYes