Details of the Drug

General Information of Drug (ID: DMQKRWO)

Drug Name

CERM-11956

Synonyms

N-(1,3-Benzodioxolan-5-yl)-N-phenylmethyl-beta-[(2-methylpropoxy)methyl]-1-pyrrolidinylethanamine fumarate; 2-(N-Pyrrolidino)-3-isobutoxy-N-(3,4-methylenedioxyphenyl)-N-benzylpropylamine fumarate

Indication

Disease Entry	ICD 11	Status	REF
Angina pectoris	BA40	Discontinued in Phase 1	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
2

Molecular Weight

526.6

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

12

Hydrogen Bond Donor Count

2

Hydrogen Bond Acceptor Count

9

Chemical Identifiers

Formula: C29H38N2O7
IUPAC Name: N-benzyl-N-(3-butan-2-yloxy-2-pyrrolidin-1-ylpropyl)-1,3-benzodioxol-5-amine;(E)-but-2-enedioic acid
Canonical SMILES: CCC(C)OCC(CN(CC1=CC=CC=C1)C2=CC3=C(C=C2)OCO3)N4CCCC4.C(=C/C(=O)O)\\C(=O)O
InChI: InChI=1S/C25H34N2O3.C4H4O4/c1-3-20(2)28-18-23(26-13-7-8-14-26)17-27(16-21-9-5-4-6-10-21)22-11-12-24-25(15-22)30-19-29-24;5-3(6)1-2-4(7)8/h4-6,9-12,15,20,23H,3,7-8,13-14,16-19H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKey: RDZJRZMQCVQTSK-WLHGVMLRSA-N

Cross-matching ID

PubChem CID: 6438764
CAS Number: 97631-49-7
TTD ID: D07NTN

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Calcium channel unspecific (CaC)	TT5HONZ	NOUNIPROTAC	Antagonist	[2]

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800000166)
2	The anti-ischaemic activity of the novel compound, CERM 11956, compared with that of bepridil and nifedipine in isolated guinea-pig hearts. Eur J Pharmacol. 1988 May 10;149(3):195-203.