Details of the Drug

General Information of Drug (ID: DMG0SPO)

Drug Name

CS-0777

Synonyms

CS-0777; UNII-KCH74QG79A; KCH74QG79A; 827344-05-8; CS 0777; SCHEMBL1454408; CHEMBL1951587; YXEQXPNSBUIRDZ-OAQYLSRUSA-N; ZINC59872504; 1192731-63-7; 1-Butanone, 1-(5-((3R)-3-amino-4-hydroxy-3-methylbutyl)-1-methyl-1H-pyrrol-2-yl)-4-(4-methylphenyl)-

Indication

Disease Entry	ICD 11	Status	REF
Multiple sclerosis	8A40	Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

342.5

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C21H30N2O2
IUPAC Name: 1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one
Canonical SMILES: CC1=CC=C(C=C1)CCCC(=O)C2=CC=C(N2C)CC[C@](C)(CO)N
InChI: InChI=1S/C21H30N2O2/c1-16-7-9-17(10-8-16)5-4-6-20(25)19-12-11-18(23(19)3)13-14-21(2,22)15-24/h7-12,24H,4-6,13-15,22H2,1-3H3/t21-/m1/s1
InChIKey: YXEQXPNSBUIRDZ-OAQYLSRUSA-N

Cross-matching ID

PubChem CID: 11371290
CAS Number: 827344-05-8
TTD ID: D0X8XT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Sphingosine-1-phosphate receptor 1 (S1PR1)	TT9JZCK	S1PR1_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	ClinicalTrials.gov (NCT00616733) 12-week Safety Evaluation of Oral CS-0777 in Multiple Sclerosis Patients. U.S. National Institutes of Health.
2	Discovery of CS-0777: A Potent, Selective, and Orally Active S1P1 Agonist. ACS Med Chem Lett. 2011 Mar 2;2(5):368-72.