8007-0231 Screening compound: 6-amino-7,7-dicyano-2-isopropyl-8-[4-(methylsulfanyl)phenyl]-1,2,3,7,8,8a-hexahydro-5-isoquinolinecarboxylic acid

8007-0231 Screening compound: 6-amino-7,7-dicyano-2-isopropyl-8-[4-(methylsulfanyl)phenyl]-1,2,3,7,8,8a-hexahydro-5-isoquinolinecarboxylic acid
8007-0231 Screening compound: 6-amino-7,7-dicyano-2-isopropyl-8-[4-(methylsulfanyl)phenyl]-1,2,3,7,8,8a-hexahydro-5-isoquinolinecarboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8007-0231
6-amino-7,7-dicyano-2-isopropyl-8-[4-(methylsulfanyl)phenyl]-1,2,3,7,8,8a-hexahydro-5-isoquinolinecarboxylic acid

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

8007-0231

Molecular Formula

C22H24N4O2S (C22 H24 N4 O2 S)

Compound Name

6-amino-7,7-dicyano-2-isopropyl-8-[4-(methylsulfanyl)phenyl]-1,2,3,7,8,8a-hexahydro-5-isoquinolinecarboxylic acid

IUPAC name

6-amino-77-dicyano-8-[4-(methylsulfanyl)phenyl]-2-(propan-2-yl)-123788a-hexahydroisoquinoline-5-carboxylic acid

SMILES

CC(C)N(CC1C(C2(C#N)C#N)c(cc3)ccc3SC)CC=C1C(C(O)=O)=C2N

InChI

InChI=1S/C22H24N4O2S/c1-13(2)26-9-8-16-17(10-26)19(14-4-6-15(29-3)7-5-14)22(11-23,12-24)20(25)18(16)21(27)28/h4-8,13,17,19H,9-10,25H2,1-3H3,(H,27,28)

InChI Key

IZLBXAAKRKARIU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03066115

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

408.52

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.837

Distribution Coefficient, logD

-1.292

Water Solubility, LogSw

-3.30

Polar Surface Area

87.505

Acid Dissociation Constant (pKa)

3.35

Base Dissociation Constant (pKb)

6.28

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

40.91

8007-0231 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 8007-0231 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8007-0231?
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What is the minimum amount of 8007-0231 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8007-0231
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8007-0231
  • 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 8007-0231 available by request