D177-1152 Screening compound: 7-cyclohexaneamido-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

D177-1152 Screening compound: 7-cyclohexaneamido-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
D177-1152 Screening compound: 7-cyclohexaneamido-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound D177-1152
7-cyclohexaneamido-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic 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

D177-1152

Molecular Formula

C18H22N4O4S3 (C18 H22 N4 O4 S3)

Compound Name

7-cyclohexaneamido-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

IUPAC name

7-cyclohexaneamido-3-{[(5-methyl-134-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES

Cc1nnc(SCC(CSC2C3NC(C4CCCCC4)=O)=C(C(O)=O)N2C3=O)s1

InChI

InChI=1S/C18H22N4O4S3/c1-9-20-21-18(29-9)28-8-11-7-27-16-12(15(24)22(16)13(11)17(25)26)19-14(23)10-5-3-2-4-6-10/h10,12,16H,2-8H2,1H3,(H,19,23)(H,25,26)

InChI Key

LFSZDJRVXFVEDY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04134066

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

454.6

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.373

Distribution Coefficient, logD

-3.889

Water Solubility, LogSw

-1.83

Polar Surface Area

92.310

Acid Dissociation Constant (pKa)

2.81

Base Dissociation Constant (pKb)

1.80

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

61.10

D177-1152 in Drug Discovery

Included in Screening Libraries

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

Akt-Targeted Library (14764 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with D177-1152 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D177-1152?
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What is the minimum amount of D177-1152 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D177-1152
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D177-1152
  • 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 D177-1152 available by request