Details of the Drug

General Information of Drug (ID: DMVUEW5)

Drug Name

(-)-Phenethylcymserine

Synonyms

(-)-Phenethylcymserine; CHEMBL54577; BDBM50077263; (4-Isopropyl-phenyl)-carbamic acid (S)-3a,8-dimethyl-1-phenethyl-1,2,3,3a,8,8a-hexahydro-pyrrolo[2,3-b]indol-5-yl ester

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): 1

Molecular Weight (mw)

469.6

Logarithm of the Partition Coefficient (xlogp)

5.4

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C30H35N3O2
IUPAC Name: [(8bS)-4,8b-dimethyl-3-(2-phenylethyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-propan-2-ylphenyl)carbamate
Canonical SMILES: CC(C)C1=CC=C(C=C1)NC(=O)OC2=CC3=C(C=C2)N(C4[C@]3(CCN4CCC5=CC=CC=C5)C)C
InChI: InChI=1S/C30H35N3O2/c1-21(2)23-10-12-24(13-11-23)31-29(34)35-25-14-15-27-26(20-25)30(3)17-19-33(28(30)32(27)4)18-16-22-8-6-5-7-9-22/h5-15,20-21,28H,16-19H2,1-4H3,(H,31,34)/t28?,30-/m0/s1
InChIKey: WKDFOVDLOVYRAJ-TXDWVUBVSA-N

Cross-matching ID

PubChem CID: 11385845
TTD ID: D0U9AU

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cholinesterase (BCHE)	TTEB0GD	CHLE_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Long-acting anticholinesterases for myasthenia gravis: synthesis and activities of quaternary phenylcarbamates of neostigmine, pyridostigmine and physostigmine. Bioorg Med Chem. 2010 Jul 1;18(13):4687-93.