Details of the Drug

General Information of Drug (ID: DMHZOIU)

Drug Name

PMID26061392C2

Synonyms

caged vemurafenib prodrug; GTPL8548

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

685.1

Logarithm of the Partition Coefficient (xlogp)

6.3

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

11

Chemical Identifiers

Formula: C32H27ClF2N4O7S
IUPAC Name: N-[3-[5-(4-chlorophenyl)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
Canonical SMILES: CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CN(C3=C2C=C(C=N3)C4=CC=C(C=C4)Cl)CC5=CC(=C(C=C5[N+](=O)[O-])OC)OC)F
InChI: InChI=1S/C32H27ClF2N4O7S/c1-4-11-47(43,44)37-25-10-9-24(34)29(30(25)35)31(40)23-17-38(16-20-13-27(45-2)28(46-3)14-26(20)39(41)42)32-22(23)12-19(15-36-32)18-5-7-21(33)8-6-18/h5-10,12-15,17,37H,4,11,16H2,1-3H3
InChIKey: JMMXKBJIBAVJSU-UHFFFAOYSA-N