Details of the Drug

General Information of Drug (ID: DMCJ1B2)

Drug Name

MT-500

Synonyms

199864-87-4; RS-127445; 4-(4-fluoronaphthalen-1-yl)-6-isopropylpyrimidin-2-amine; RS 127445; UNII-0JAU3P8OBM; MT 500; 0JAU3P8OBM; CHEMBL473186; C17H16FN3; RS-127445 HCl; 2-Amino-4-(4-fluoronaphth-1-yl)-6-isopropylpyrimidine; RS127445; 2-Pyrimidinamine, 4-(4-fluoro-1-naphthalenyl)-6-(1-methylethyl)-; RS-127,445; 4-(4-fluoronaphthalen-1-yl)-6-propan-2-ylpyrimidin-2-amine; AC1L52MZ; GTPL188; RS 127445 hydrochloride/; SCHEMBL375979; MolPort-021-804-999; ZZZQXCUPAJFVBN-UHFFFAOYSA-N; HMS3651H11; BCPP000085; BCP02714; ZINC3961115

Indication

Disease Entry	ICD 11	Status	REF
Migraine	8A80	Discontinued in Phase 1	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

281.33

Logarithm of the Partition Coefficient (xlogp)

4

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C17H16FN3
IUPAC Name: 4-(4-fluoronaphthalen-1-yl)-6-propan-2-ylpyrimidin-2-amine
Canonical SMILES: CC(C)C1=NC(=NC(=C1)C2=CC=C(C3=CC=CC=C32)F)N
InChI: InChI=1S/C17H16FN3/c1-10(2)15-9-16(21-17(19)20-15)13-7-8-14(18)12-6-4-3-5-11(12)13/h3-10H,1-2H3,(H2,19,20,21)
InChIKey: ZZZQXCUPAJFVBN-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 196968
CAS Number: 199864-87-4
TTD ID: D0QF4Z

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 2B receptor (HTR2B)	TT0K1SC	5HT2B_HUMAN	Antagonist	[2]

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

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Migraine

ICD Disease Classification

8A80

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
5-HT 2B receptor (HTR2B)	DTT	HTR2B	2.08E-01	-0.05	-0.23

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression 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 800013923)
2	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015