J109-0316 Screening compound: N~1~-[(11aS)-5,11-dioxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-(6-chloro-1H-indol-1-yl)propanamide

J109-0316 Screening compound: N~1~-[(11aS)-5,11-dioxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-(6-chloro-1H-indol-1-yl)propanamide
J109-0316 Screening compound: N~1~-[(11aS)-5,11-dioxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-(6-chloro-1H-indol-1-yl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J109-0316
N~1~-[(11aS)-5,11-dioxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-(6-chloro-1H-indol-1-yl)propanamide

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

J109-0316

Molecular Formula

C23H21ClN4O3 (C23 H21 ClN4 O3)

Compound Name

N~1~-[(11aS)-5,11-dioxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-(6-chloro-1H-indol-1-yl)propanamide

IUPAC name

3-(6-chloro-1H-indol-1-yl)-N-[(7S)-28-dioxo-39-diazatricyclo[8.4.0.0^{37}]tetradeca-1(14)1012-trien-13-yl]propanamide

SMILES

O=C(CCn(cc1)c2c1ccc(Cl)c2)Nc(cc1)cc(C(N2[C@H]3CCC2)=O)c1NC3=O

InChI

InChI=1S/C23H21ClN4O3/c24-15-4-3-14-7-10-27(20(14)12-15)11-8-21(29)25-16-5-6-18-17(13-16)23(31)28-9-1-2-19(28)22(30)26-18/h3-7,10,12-13,19H,1-2,8-9,11H2,(H,25,29)(H,26,30)/t19-/m1/s1

InChI Key

KQGMSZKYPIKAKJ-LJQANCHMSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.9

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.395

Distribution Coefficient, logD

3.316

Water Solubility, LogSw

-3.94

Polar Surface Area

67.015

Acid Dissociation Constant (pKa)

8.10

Base Dissociation Constant (pKb)

-1.04

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.10

J109-0316 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

New Agro Library (44492 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
Agro:
  • Agro

References: we are preparing a list of scientific research reports with J109-0316 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J109-0316?
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What is the minimum amount of J109-0316 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J109-0316
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J109-0316
  • 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 J109-0316 available by request