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Details

Stereochemistry ABSOLUTE
Molecular Formula C19H25ClN6O
Molecular Weight 388.894
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of PURVALANOL A

SMILES

[H][C@@](CO)(NC1=NC(NC2=CC=CC(Cl)=C2)=C3N=CN(C(C)C)C3=N1)C(C)C

InChI

InChIKey=PMXCMJLOPOFPBT-HNNXBMFYSA-N
InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1

HIDE SMILES / InChI

Molecular Formula C19H25ClN6O
Molecular Weight 388.894
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Targets

Primary TargetPharmacologyConditionPotency
4.0 nM [IC50]
35.0 nM [IC50]
75.0 nM [IC50]
Substance Class Chemical
Record UNII
YP483E75C4
Record Status Validated (UNII)
Record Version