8017-0158 Screening compound: 2-amino-1-(4-methoxyphenyl)-7,7-dimethyl-4-(4-{[(1-methyl-1H-1,2,3,4-tetraazol-5-yl)sulfanyl]methyl}-2-thienyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

8017-0158 Screening compound: 2-amino-1-(4-methoxyphenyl)-7,7-dimethyl-4-(4-{[(1-methyl-1H-1,2,3,4-tetraazol-5-yl)sulfanyl]methyl}-2-thienyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
8017-0158 Screening compound: 2-amino-1-(4-methoxyphenyl)-7,7-dimethyl-4-(4-{[(1-methyl-1H-1,2,3,4-tetraazol-5-yl)sulfanyl]methyl}-2-thienyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-0158
2-amino-1-(4-methoxyphenyl)-7,7-dimethyl-4-(4-{[(1-methyl-1H-1,2,3,4-tetraazol-5-yl)sulfanyl]methyl}-2-thienyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

8017-0158

Molecular Formula

C26H27N7O2S2 (C26 H27 N7 O2 S2)

Compound Name

2-amino-1-(4-methoxyphenyl)-7,7-dimethyl-4-(4-{[(1-methyl-1H-1,2,3,4-tetraazol-5-yl)sulfanyl]methyl}-2-thienyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

IUPAC name

2-amino-1-(4-methoxyphenyl)-77-dimethyl-4-(4-{[(1-methyl-1H-1234-tetrazol-5-yl)sulfanyl]methyl}thiophen-2-yl)-5-oxo-145678-hexahydroquinoline-3-carbonitrile

SMILES

CC(C)(C1)CC(N(c(cc2)ccc2OC)C(N)=C(C2c3cc(CSc4nnnn4C)cs3)C#N)=C2C1=O

InChI

InChI=1S/C26H27N7O2S2/c1-26(2)10-19-23(20(34)11-26)22(21-9-15(13-36-21)14-37-25-29-30-31-32(25)3)18(12-27)24(28)33(19)16-5-7-17(35-4)8-6-16/h5-9,13,22H,10-11,14,28H2,1-4H3/t22-/m0/s1

InChI Key

IGCJKMYFBMHZPK-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD06013445

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

533.68

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.186

Distribution Coefficient, logD

3.186

Water Solubility, LogSw

-3.45

Polar Surface Area

101.011

Acid Dissociation Constant (pKa)

15.78

Base Dissociation Constant (pKb)

-1.44

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

34.62

8017-0158 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8017-0158 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8017-0158 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-0158
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-0158
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 8017-0158 available by request