Details of the Drug

General Information of Drug (ID: DMB7WT1)

Drug Name

L-697,661

Synonyms

L-697661; L-697,661; 135525-78-9; L 697661; 3-(((4,7-Dichloro-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one; CHEMBL268871; UNII-4660N666EZ; 4660N666EZ; 3-[(4,7-dichloro-1,3-benzoxazol-2-yl)methylamino]-5-ethyl-6-methyl-1H-pyridin-2-one; 2(1H)-Pyridinone, 3-(((4,7-dichloro-2-benzoxazolyl)methyl)amino)-5-ethyl-6-methyl-; ACMC-20mvsm; SCHEMBL599639; BDBM1317; AC1Q69B2; AC1L22E2; CTK0H5173; DTXSID10159457; AKOS030539285; LS-186956; LS-187602; L697,661; L 697,661

Indication

Disease Entry	ICD 11	Status	REF
Human immunodeficiency virus infection	1C62	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

352.2

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C16H15Cl2N3O2
IUPAC Name: 3-[(4,7-dichloro-1,3-benzoxazol-2-yl)methylamino]-5-ethyl-6-methyl-1H-pyridin-2-one
Canonical SMILES: CCC1=C(NC(=O)C(=C1)NCC2=NC3=C(C=CC(=C3O2)Cl)Cl)C
InChI: InChI=1S/C16H15Cl2N3O2/c1-3-9-6-12(16(22)20-8(9)2)19-7-13-21-14-10(17)4-5-11(18)15(14)23-13/h4-6,19H,3,7H2,1-2H3,(H,20,22)
InChIKey: WHFRDXVXYMGAJD-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 65002
CAS Number: 135525-78-9
TTD ID: D02SUR

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)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	A short-term clinical evaluation of L-697,661, a non-nucleoside inhibitor of HIV-1 reverse transcriptase. L-697,661 Working Group. N Engl J Med. 1993 Oct 7;329(15):1065-72.
2	Mechanism of resistance to U-90152S and sensitization to L-697,661 by a proline to leucine change at residue 236 of human immunodeficiency virus ty... FEBS Lett. 1995 Feb 13;359(2-3):233-8.