Details of the Drug

General Information of Drug (ID: DMID3F7)

Drug Name
NNC55-0396
Synonyms NNC 55-0396
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 491.6
Logarithm of the Partition Coefficient (xlogp) 6.3
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C30H38FN3O2
IUPAC Name
[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] cyclopropanecarboxylate
Canonical SMILES
CC(C)[C@H]1C2=C(CC[C@@]1(CCN(C)CCCC3=NC4=CC=CC=C4N3)OC(=O)C5CC5)C=C(C=C2)F
InChI
InChI=1S/C30H38FN3O2/c1-20(2)28-24-13-12-23(31)19-22(24)14-15-30(28,36-29(35)21-10-11-21)16-18-34(3)17-6-9-27-32-25-7-4-5-8-26(25)33-27/h4-5,7-8,12-13,19-21,28H,6,9-11,14-18H2,1-3H3,(H,32,33)/t28-,30-/m0/s1
InChIKey
VHHVPDKNKPNKHY-JDXGNMNLSA-N
Cross-matching ID
PubChem CID
9957280
ChEBI ID
CHEMBL1551597
CAS Number
357400-14-7
UNII
MET7ZRB8Y7
DrugBank ID
DB17037
TTD ID
D03BSR
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cation channel sperm-associated protein (CatSper) TTWOCZI NOUNIPROTAC Blocker (channel blocker) [2]
Cation channel sperm-associated protein 1 (CatSper1) TT5CISB CTSR1_HUMAN Blocker (channel blocker) [2]
Cation channel sperm-associated protein 2 (CatSper2) TTOEGC4 CTSR2_HUMAN Blocker (channel blocker) [2]
Cation channel sperm-associated protein 3 (CatSper3) TTP52ZV CTSR3_HUMAN Blocker (channel blocker) [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 4269).
2 The CatSper channel mediates progesterone-induced Ca2+ influx in human sperm. Nature. 2011 Mar 17;471(7338):382-6.