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
ChEBI ID
CHEMBL473186
CAS Number
199864-87-4
TTD ID
D0QF4Z
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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]
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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) 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