Details of the Drug

General Information of Drug (ID: DMVJX21)

Drug Name

CP-99,994

Synonyms

CP-99994; CHEMBL441225; CP99994; CP 99994; (2S,3S)-N-(2-methoxybenzyl)-2-phenylpiperidin-3-amine; (2S,3S)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine; (2~{S},3~{S})-~{N}-[(2-methoxyphenyl)methyl]-2-phenyl-piperidin-3-amine; UNII-5KM4QA7RZC; 5KM4QA7RZC; AC1NSJX2; (2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine; SCHEMBL1282327; GTPL2102; DTQNEFOKTXXQKV-HKUYNNGSSA-N; ZINC22441784; BDBM50000041; AKOS027453648; NCGC00370844-01; Cis-3-(2-methoxybenzylamino)-2-phenylpiperidine

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

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

296.4

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C19H24N2O
IUPAC Name: (2S,3S)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine
Canonical SMILES: COC1=CC=CC=C1CN[C@H]2CCCN[C@H]2C3=CC=CC=C3
InChI: InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3/t17-,19-/m0/s1
InChIKey: DTQNEFOKTXXQKV-HKUYNNGSSA-N

Cross-matching ID

PubChem CID: 5311057
CAS Number: 136982-36-0
TTD ID: D05ETM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Substance-P receptor (TACR1)	TTZPO1L	NK1R_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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

Molecular Expression Atlas (MEA)

MEA Detail

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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: 2102).
2	Gabapentin and the neurokinin(1) receptor antagonist CI-1021 act synergistically in two rat models of neuropathic pain. J Pharmacol Exp Ther. 2002 Nov;303(2):730-5.