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]
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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
DrugBank ID: DB12264
TTD ID: D0S0OI

Combinatorial Drugs (CBD)

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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

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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.