Details of the Drug

General Information of Drug (ID: DM96JTX)

Drug Name

ATEVIRDINE

Synonyms

Atevirdine; 136816-75-6; Atevirdine mesylate; UNII-N24015WC6D; CHEMBL280527; N24015WC6D; U-87201E; 1-[(5-Methoxyindol-2-yl)carbonyl]-4-[3-(ethylamino)-2-pyridyl]piperazine; [4-[3-(ethylamino)-2-pyridyl]piperazin-1-yl]-(5-methoxy-1H-indol-2-yl)methanone; Atevirdine [INN]; Piperazine, 1-(3-(ethylamino)-2-pyridinyl)-4-((5-methoxy-1H-indol-2-yl)carbonyl)-; Piperazine, 1-[3-(ethylamino)-2-pyridinyl]-4-[(5-methoxy-1H-indol-2-yl)carbonyl]-; AC1Q5KK9; AC1L1U1S; SCHEMBL356038; bis(heteroaryl)piperazine analog; BDBM1437

Indication

Disease Entry	ICD 11	Status	REF
Human immunodeficiency virus infection	1C62	Phase 1	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

379.5

Logarithm of the Partition Coefficient (xlogp)

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C21H25N5O2
IUPAC Name: [4-[3-(ethylamino)pyridin-2-yl]piperazin-1-yl]-(5-methoxy-1H-indol-2-yl)methanone
Canonical SMILES: CCNC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)OC
InChI: InChI=1S/C21H25N5O2/c1-3-22-18-5-4-8-23-20(18)25-9-11-26(12-10-25)21(27)19-14-15-13-16(28-2)6-7-17(15)24-19/h4-8,13-14,22,24H,3,9-12H2,1-2H3
InChIKey: UCPOMLWZWRTIAA-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 60848
CAS Number: 136816-75-6
UNII: N24015WC6D
DrugBank ID: DB12264
TTD ID: D0S0OI

Combinatorial Drugs (CBD)

Click to Jump to the Detailed CBD Information of This Drug

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]

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

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	ClinicalTrials.gov (NCT00000753) A Phase I Concentration-Targeted Multidose Study of Atevirdine Mesylate ( U-87201E ), AZT, and ddI or ddC. U.S. National Institutes of Health.
2	Targeting delavirdine/atevirdine resistant HIV-1: identification of (alkylamino)piperidine-containing bis(heteroaryl)piperazines as broad spectrum ... J Med Chem. 1996 Sep 13;39(19):3769-89.