Details of the Drug

General Information of Drug (ID: DMNYLEU)

Drug Name

MSC-204

Synonyms

MSC-206; PETT-2; PETT-4

Indication

Disease Entry	ICD 11	Status	REF
Human immunodeficiency virus infection	1C62	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

422.2

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C18H17BrFN3O3
IUPAC Name: 1-(5-bromopyridin-2-yl)-3-[(1R,2R)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl]urea
Canonical SMILES: CCC(=O)C1=C(C(=C(C=C1)F)[C@H]2C[C@H]2NC(=O)NC3=NC=C(C=C3)Br)O
InChI: InChI=1S/C18H17BrFN3O3/c1-2-14(24)10-4-5-12(20)16(17(10)25)11-7-13(11)22-18(26)23-15-6-3-9(19)8-21-15/h3-6,8,11,13,25H,2,7H2,1H3,(H2,21,22,23,26)/t11-,13+/m0/s1
InChIKey: VRAJWAGCJIXJHQ-WCQYABFASA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Human immunodeficiency virus Reverse transcriptase (HIV RT)	TT84ETX	POL_HV1B1	Modulator	[2]

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Molecular Interaction Atlas (MIA)

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 800009440)
2	WO patent application no. 2004,0290,42, Pyrazole derivatives as reverse transcriptase inhibitors.