Details of the Drug

General Information of Drug (ID: DMZ4WMT)

Drug Name
BMS-986104
Synonyms
Unii-KJ9D084FO4; UNII-KJ9D084FO4; KJ9D084FO4; 1622180-31-7; CHEMBL3806158; SCHEMBL15953811; BPMMYKAHRIEVDH-VOQZNFBZSA-N; J3.582.853B; ((1R,3 S)-1-amino-3-((R)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentyl)methanol; ((1R,3S)-1-amino-3-((R)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentyl)methanol; Cyclopentanemethanol, 1-amino-3-((6R)-6-hexyl-5,6,7,8-tetrahydro-2-naphthalenyl)-, (1R,3S)-
Indication
Disease Entry ICD 11 Status REF
Rheumatoid arthritis FA20 Phase 1 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 329.5
Logarithm of the Partition Coefficient (xlogp) 5.4
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C22H35NO
IUPAC Name
[(1R,3S)-1-amino-3-[(6R)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
Canonical SMILES
CCCCCC[C@@H]1CCC2=C(C1)C=CC(=C2)[C@H]3CC[C@@](C3)(CO)N
InChI
InChI=1S/C22H35NO/c1-2-3-4-5-6-17-7-8-19-14-20(10-9-18(19)13-17)21-11-12-22(23,15-21)16-24/h9-10,14,17,21,24H,2-8,11-13,15-16,23H2,1H3/t17-,21+,22-/m1/s1
InChIKey
BPMMYKAHRIEVDH-VOQZNFBZSA-N
Cross-matching ID
PubChem CID
77050638
CAS Number
1622180-31-7
UNII
KJ9D084FO4
DrugBank ID
DB15214
TTD ID
D0GG7L

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 [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)