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Chemistry

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Also known as: Chembl336672, Sch-351125, [4-[4-[(e)-c-(4-bromophenyl)-n-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone, Schering c, [3h]ancriviroc, Gtpl802

Molecular Formula

C₂₈H₃₇BrN₄O₃

Molecular Weight

557.5 g/mol

InChI Key

ZGDKVKUWTCGYOA-BXVZCJGGSA-N

Ancriviroc is a C-C Chemokine Receptor Type 5 (CCR5) antagonist with activity against the human immunodeficiency virus, HIV-1. Ancriviroc is an orally bioavailable small molecule inhibitor of HIV-1 entry via CCR5 coreceptor interaction.

1 2D Structure

Ancriviroc

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone

2.1.2 InChI

InChI=1S/C28H37BrN4O3/c1-5-36-30-26(22-6-8-24(29)9-7-22)23-11-15-32(16-12-23)28(4)13-18-31(19-14-28)27(34)25-20(2)10-17-33(35)21(25)3/h6-10,17,23H,5,11-16,18-19H2,1-4H3/b30-26-

2.1.3 InChI Key

ZGDKVKUWTCGYOA-BXVZCJGGSA-N

2.1.4 Canonical SMILES

CCON=C(C1CCN(CC1)C2(CCN(CC2)C(=O)C3=C(C=C[N+](=C3C)[O-])C)C)C4=CC=C(C=C4)Br

2.1.5 Isomeric SMILES

CCO/N=C(\C1CCN(CC1)C2(CCN(CC2)C(=O)C3=C(C=C[N+](=C3C)[O-])C)C)/C4=CC=C(C=C4)Br

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 4-((4-bromophenyl)-(ethoxyimino)methyl)-1'-((2,4-dimethyl-3-pyridinyl)carbonyl)-4'-methyl-1,4'-bipiperidine N-oxide

2. Sch 351125

3. Sch-351125

4. Sch351125

2.2.2 Depositor-Supplied Synonyms

1. Chembl336672

2. Sch-351125

3. [4-[4-[(e)-c-(4-bromophenyl)-n-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone

4. Schering C

5. [3h]ancriviroc

6. Gtpl802

7. Gtpl804

8. Schembl2939135

9. Chebi:177442

10. [3h]sch-351125

11. [3h]sch 351125

12. L000937

13. Q27074462

14. 3-[(4-{4-[(1z)-(4-bromophenyl)(ethoxyimino)methyl]piperidin-1-yl}-4-methylpiperidin-1-yl)carbonyl]-2,4-dimethylpyridin-1-ium-1-olate

2.3 Create Date

2005-08-01

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₃₇BrN₄O₃
Molecular Weight	557.5 g/mol
XLogP3	4.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	556.20490 g/mol
Monoisotopic Mass	556.20490 g/mol
Topological Polar Surface Area	70.6 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	756
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

CCR5 Receptor Antagonists

Compounds and drugs that inhibit or block the activity of CCR5 RECEPTORS. (See all compounds classified as CCR5 Receptor Antagonists.)

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