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Chemistry

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Also known as: Chembl113436, (2,4-dimethylpyridin-3-yl)(4-methyl-4-((s)-3-methyl-4-((s)-1-(4-(trifluoromethyl)phenyl)ethyl)piperazin-1-yl)piperidin-1-yl)methanone, 306293-36-7, Sch 350581, Schembl4453513, Ad101

Molecular Formula

C₂₈H₃₇F₃N₄O

Molecular Weight

502.6 g/mol

InChI Key

DTKUANPECHGGBY-UNMCSNQZSA-N

1 2D Structure

AD101

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2,4-dimethylpyridin-3-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone

2.1.2 InChI

InChI=1S/C28H37F3N4O/c1-19-10-13-32-21(3)25(19)26(36)33-14-11-27(5,12-15-33)34-16-17-35(20(2)18-34)22(4)23-6-8-24(9-7-23)28(29,30)31/h6-10,13,20,22H,11-12,14-18H2,1-5H3/t20-,22-/m0/s1

2.1.3 InChI Key

DTKUANPECHGGBY-UNMCSNQZSA-N

2.1.4 Canonical SMILES

CC1CN(CCN1C(C)C2=CC=C(C=C2)C(F)(F)F)C3(CCN(CC3)C(=O)C4=C(C=CN=C4C)C)C

2.1.5 Isomeric SMILES

C[C@H]1CN(CCN1[C@@H](C)C2=CC=C(C=C2)C(F)(F)F)C3(CCN(CC3)C(=O)C4=C(C=CN=C4C)C)C

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Ad 101

2. Ad-101

3. Ad101 Cpd

4. Sch 350581

5. Sch 350581 Dihydrochloride

6. Sch-350581

7. Sch350581

2.2.2 Depositor-Supplied Synonyms

1. Chembl113436

2. (2,4-dimethylpyridin-3-yl)(4-methyl-4-((s)-3-methyl-4-((s)-1-(4-(trifluoromethyl)phenyl)ethyl)piperazin-1-yl)piperidin-1-yl)methanone

3. 306293-36-7

4. Sch 350581

5. Schembl4453513

6. Ad101

7. Ad-101

8. Bdbm50104946

9. (2,4-dimethylpyridin-3-yl)-[4-methyl-4-[(3s)-3-methyl-4-[(1s)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone

10. (2,4-dimethyl-3-pyridyl)-[4-methyl-4-[(3s)-3-methyl-4-[(1s)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-piperidyl]methanone

11. (2,4-dimethyl-pyridin-3-yl)-(4-methyl-4-{(s)-3-methyl-4-[(s)-1-(4-trifluoromethyl-phenyl)-ethyl]-piperazin-1-yl}-piperidin-1-yl)-methanone

12. Piperazine, 4-[1-[(2,4-dimethyl-3-pyridinyl)carbonyl]-4-methyl-4-piperidinyl]-2-methyl-1-[(1s)-1-[4-(trifluoromethyl)phenyl]ethyl]-, (2s)-

2.3 Create Date

2005-08-01

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₃₇F₃N₄O
Molecular Weight	502.6 g/mol
XLogP3	4.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	502.29194630 g/mol
Monoisotopic Mass	502.29194630 g/mol
Topological Polar Surface Area	39.7 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	746
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
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.)

Drugs in Development

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