Details of the Drug

General Information of Drug (ID: DM3H921)

Drug Name

RO-25-6981

Synonyms

Ro 25-6981; Ro-25-6981; CHEMBL305195; ro25-6981; 169274-78-6; 4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol; 4-((1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl)phenol; QEM; Tocris-1594; AC1O7H0A; Lopac0_001082; ZINC7042; SCHEMBL6159263; CHEBI:92897; HMS3268G13; EX-A1825; PDSP2_000361; BDBM50080029; CS-2011; CCG-205159; NCGC00025226-01; NCGC00025226-03; NCGC00025226-02; HY-13993; (AR,BS)-ALPHA-(4-HYDROXYPHENYL)-BETA-METHYL-4-(PHENYLMETHYL)-1-PIPERIDINEPROPANOL MALEATE; BRD-K51541829-001-01-3

Indication

Disease Entry	ICD 11	Status	REF
Cancer related pain	MG30	Terminated	[1]
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Therapeutic Class

Analgesics

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

339.5

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C22H29NO2
IUPAC Name: 4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol
Canonical SMILES: C[C@@H](CN1CCC(CC1)CC2=CC=CC=C2)[C@H](C3=CC=C(C=C3)O)O
InChI: InChI=1S/C22H29NO2/c1-17(22(25)20-7-9-21(24)10-8-20)16-23-13-11-19(12-14-23)15-18-5-3-2-4-6-18/h2-10,17,19,22,24-25H,11-16H2,1H3/t17-,22+/m0/s1
InChIKey: WVZSEUPGUDIELE-HTAPYJJXSA-N

Cross-matching ID

PubChem CID: 6604887
ChEBI ID: CHEBI:92897
CAS Number: 169274-78-6
TTD ID: D0K0DB

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glutamate receptor ionotropic NMDA 2B (NMDAR2B)	TTN9D8E	NMDE2_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800009657)
2	Emerging analgesics in cancer pain management. Expert Opin Emerg Drugs. 2005 Feb;10(1):151-71.