Details of the Drug

General Information of Drug (ID: DMR5J6K)

Drug Name

DAPITANT

Synonyms

CHEMBL2103951

Indication

Disease Entry	ICD 11	Status	REF
Pain	MG30-MG3Z	Phase 2	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

561.7

Logarithm of the Partition Coefficient (xlogp)

6.7

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C37H39NO4
IUPAC Name: (2S)-1-[(3aS,4S,7aS)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(2-methoxyphenyl)propan-1-one
Canonical SMILES: C[C@@H](C1=CC=CC=C1OC)C(=O)N2C[C@@H]3[C@H](C2)C(CC[C@]3(C4=CC=CC=C4OC)O)(C5=CC=CC=C5)C6=CC=CC=C6
InChI: InChI=1S/C37H39NO4/c1-26(29-18-10-12-20-33(29)41-2)35(39)38-24-31-32(25-38)37(40,30-19-11-13-21-34(30)42-3)23-22-36(31,27-14-6-4-7-15-27)28-16-8-5-9-17-28/h4-21,26,31-32,40H,22-25H2,1-3H3/t26-,31-,32+,37+/m0/s1
InChIKey: CCIWVEMVBWEMCY-RCFOMQFPSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Pain

ICD Disease Classification

MG30-MG3Z

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

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Dapitant. RPR 100893. Drugs R D. 1999 Dec;2(6):383-4.
2	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800004225)