BBP-27632 Red

Cc1cc(Nc2nc(-c3ccc(CN(C)C)cc3)nc(N3CCC3)c2C2CC2)n[nH]1
0.391
Platform Score
2D Structure
BBP-27632
C23H29N7 | Exact mass: 403.2484
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
73
TPSA
404
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
N/A
kcal/mol (molecular docking)
Docking Rank#- of 1,249
Consensus Score-
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 Weight403.53 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.07
Fsp30.435
Rotatable Bonds7
Rings5 (3 aromatic)
QED0.620
SA Score2.69 (1=easy, 10=hard)
CNS MPO2.24 / 4.0
FormulaC23H29N7
Exact Mass403.2484
Classification
Scaffold (Murcko)C1CCC(C2CC(CC3CCCC3)C(C3CC3)C(C3CCC3)C2)CC1
Source Versionsv34
Best Source Score0.7057
Best Source Rank#986
Hinge Binder Aminopyrazole DAD
InChIKeyFSQVTJVSBXRIFV-UHFFFAOYSA-N
Filter PassYes