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]
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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

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]

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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.