Drug Information

General Information
Drug ID
DR01267
Drug Name
Asimadoline
Synonyms
Asimadoline [INN]; EMD 61753; N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-diphenylacetamide
Drug Type
Small molecular drug
Indication Irritable bowel syndrome [ICD11:DD91.0] Phase 3 [1]
Structure
3D MOL 2D MOL
Formula
C27H30N2O2
Canonical SMILES
CN(C(CN1CCC(C1)O)C2=CC=CC=C2)C(=O)C(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C27H30N2O2/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26,30H,17-20H2,1H3/t24-,25+/m0/s1
InChIKey
JHLHNYVMZCADTC-LOSJGSFVSA-N
CAS Number
CAS 153205-46-0
Pharmaceutical Properties Molecular Weight 414.5 Topological Polar Surface Area 43.8
Heavy Atom Count 31 Rotatable Bond Count 7
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 3
XLogP
4.1
PubChem CID
179340
PubChem SID
10259055 ,14831298 ,14904474 ,33502484 ,57395666 ,80429293 ,104429392 ,124971522 ,134339206 ,134407652 ,135157438 ,137249411 ,141967158 ,160845458 ,162220298 ,175426945 ,179149992 ,184546345 ,198945270 ,224023749 ,226519353 ,252345309 ,252450991
TTD Drug ID
D07TQN
DT(s) Transporting This Drug P-GP Transporter Info P-glycoprotein 1 Substrate [2]
References
1 Emerging drugs for irritable bowel syndrome. Expert Opin Emerg Drugs. 2006 May;11(2):293-313.
2 Mammalian drug efflux transporters of the ATP binding cassette (ABC) family in multidrug resistance: A review of the past decade. Cancer Lett. 2016 Jan 1;370(1):153-64.

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