C800-0568 Screening compound: N~1~-cyclohexyl-4-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5(6H)-yl]-4-oxobutanamide

C800-0568 Screening compound: N~1~-cyclohexyl-4-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5(6H)-yl]-4-oxobutanamide
C800-0568 Screening compound: N~1~-cyclohexyl-4-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5(6H)-yl]-4-oxobutanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C800-0568
N~1~-cyclohexyl-4-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5(6H)-yl]-4-oxobutanamide

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

C800-0568

Molecular Formula

C29H33N3O3 (C29 H33 N3 O3)

Compound Name

N~1~-cyclohexyl-4-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a][1,4]benzodiazepin-5(6H)-yl]-4-oxobutanamide

IUPAC name

N-cyclohexyl-4-[7-(4-methoxyphenyl)-28-diazatricyclo[8.4.0.0^{26}]tetradeca-1(14)351012-pentaen-8-yl]-4-oxobutanamide

SMILES

COc1ccc(C(c2cccn2-c2c(C3)cccc2)N3C(CCC(NC2CCCCC2)=O)=O)cc1

InChI

InChI=1S/C29H33N3O3/c1-35-24-15-13-21(14-16-24)29-26-12-7-19-31(26)25-11-6-5-8-22(25)20-32(29)28(34)18-17-27(33)30-23-9-3-2-4-10-23/h5-8,11-16,19,23,29H,2-4,9-10,17-18,20H2,1H3,(H,30,33)/t29-/m1/s1

InChI Key

HPGYXYFBZXEWCZ-GDLZYMKVSA-N

MDL Number (MFCD)

MFCD14799770

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

471.6

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.062

Distribution Coefficient, logD

5.062

Water Solubility, LogSw

-4.46

Polar Surface Area

48.963

Acid Dissociation Constant (pKa)

15.41

Base Dissociation Constant (pKb)

0.76

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

37.90

C800-0568 in Drug Discovery

Included in Screening Libraries

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

GPCR Targeted Library (31838 compounds)

Protein-Protein Interaction Library (218420 compounds)

Targeted Diversity Library (40567 compounds)

Epigenetics Focused Set (26518 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C800-0568 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C800-0568?
Check Price and Availability of C800-0568, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C800-0568 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C800-0568
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C800-0568
  • 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 C800-0568 available by request