Details of the Drug

General Information of Drug (ID: DMD1M24)

Drug Name

SCH 206272

Synonyms

SCH-206272

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

713.5

Logarithm of the Partition Coefficient (xlogp)

6

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C33H41Cl4N5O4
IUPAC Name: 3,5-dichloro-N-[(2E,3R)-3-(3,4-dichlorophenyl)-2-methoxyimino-5-[4-[(3R)-3-[2-(methylamino)-2-oxoethyl]-2-oxopiperidin-1-yl]piperidin-1-yl]pentyl]-N-methylbenzamide
Canonical SMILES: CNC(=O)C[C@H]1CCCN(C1=O)C2CCN(CC2)CC[C@H](C3=CC(=C(C=C3)Cl)Cl)/C(=N\\OC)/CN(C)C(=O)C4=CC(=CC(=C4)Cl)Cl
InChI: InChI=1S/C33H41Cl4N5O4/c1-38-31(43)18-22-5-4-11-42(33(22)45)26-8-12-41(13-9-26)14-10-27(21-6-7-28(36)29(37)17-21)30(39-46-3)20-40(2)32(44)23-15-24(34)19-25(35)16-23/h6-7,15-17,19,22,26-27H,4-5,8-14,18,20H2,1-3H3,(H,38,43)/b39-30-/t22-,27-/m1/s1
InChIKey: UITMLIVWRRGLLR-MSBPVHBISA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Neuromedin-K receptor (TACR3)	TTBPGLU	NK3R_HUMAN	Antagonist	[2]
Substance-K receptor (TACR2)	TTYO0A3	NK2R_HUMAN	Antagonist	[2]
Substance-P receptor (TACR1)	TTZPO1L	NK1R_HUMAN	Antagonist	[2]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Substance-P receptor (TACR1)	DTT	TACR1	7.40E-01	0.02	0.07
Substance-P receptor (TACR1)	DTT	TACR1	8.57E-01	-0.02	-0.18
Neuromedin-K receptor (TACR3)	DTT	TACR3	3.59E-01	0.04	0.12
Neuromedin-K receptor (TACR3)	DTT	TACR3	5.19E-01	-4.10E-03	-0.03

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression 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: 2106).
2	SCH 206272: a potent, orally active tachykinin NK(1), NK(2), and NK(3) receptor antagonist. Eur J Pharmacol. 2002 Aug 23;450(2):191-202.