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BMS-181101 (hydrochloride)

CAT: 0804-HY-105197ASize: 1 EachDry Ice: NoHazardous: No
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Description
BMS-181101 (hydrochloride) is an orally active antidepressant. BMS-181101 (hydrochloride) can interact with a variety of central presynaptic and postsynaptic 5-HT receptors. BMS-181101 (hydrochloride) can be used in the research of diseases such as depression[1].
CAS Number
146479-45-0
UNSPSC
12352005
Target
5-HT Receptor
Related Pathways
GPCR/G Protein; Neuronal Signaling
Field of Research
Neurological Disease
Smiles
FC1=CC2=C(NC=C2CCCN3CCN(CC3)C4=C(OC)C=NC=N4)C=C1.Cl.Cl
Molecular Formula
C20H26Cl2FN5O
Molecular Weight
442.36
References & Citations
[1]Vachharajani NN, et al. Pharmacokinetic assessment of the sites of first-pass metabolism of BMS-181101, an antidepressant agent, in rats. J Pharm Pharmacol. 1998 Mar;50 (3) :275-8.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Bms 181101

structure given in first source

CAS Number146479-45-0
PubChem CID177835
IUPAC Name5-fluoro-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole;dihydrochloride
Molecular FormulaC20H26Cl2FN5O
Molecular Weight442.4
Topological Polar Surface Area57.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity462
SMILES
COC1=CN=CN=C1N2CCN(CC2)CCCC3=CNC4=C3C=C(C=C4)F.Cl.Cl
InChI
InChI=1S/C20H24FN5O.2ClH/c1-27-19-13-22-14-24-20(19)26-9-7-25(8-10-26)6-2-3-15-12-23-18-5-4-16(21)11-17(15)18;;/h4-5,11-14,23H,2-3,6-10H2,1H3;2*1H
InChIKey
FSZXJSRMZRCZOD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bms 181101
CAS: 146479-45-0
CID: 177835
Formula: C20H26Cl2FN5O
MW: 442.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight442.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass441.1498440
Monoisotopic Mass441.1498440
Topological Polar Surface Area57.3 Ų
Heavy Atom Count29
Formal Charge0
Complexity462
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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