J109-0281 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-(5-methyl-1H-1,2,3,4-tetraazol-1-yl)benzamide

J109-0281 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-(5-methyl-1H-1,2,3,4-tetraazol-1-yl)benzamide
J109-0281 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-(5-methyl-1H-1,2,3,4-tetraazol-1-yl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J109-0281
N~1~-[(11aS)-5,11-dioxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-(5-methyl-1H-1,2,3,4-tetraazol-1-yl)benzamide

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

J109-0281

Molecular Formula

C21H19N7O3 (C21 H19 N7 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-(5-methyl-1H-1,2,3,4-tetraazol-1-yl)benzamide

IUPAC name

N-[(7S)-28-dioxo-39-diazatricyclo[8.4.0.0^{37}]tetradeca-1(14)1012-trien-13-yl]-3-(5-methyl-1H-1234-tetrazol-1-yl)benzamide

SMILES

Cc1nnnn1-c1cccc(C(Nc(cc2)cc(C(N3C4CCC3)=O)c2NC4=O)=O)c1

InChI

InChI=1S/C21H19N7O3/c1-12-24-25-26-28(12)15-5-2-4-13(10-15)19(29)22-14-7-8-17-16(11-14)21(31)27-9-3-6-18(27)20(30)23-17/h2,4-5,7-8,10-11,18H,3,6,9H2,1H3,(H,22,29)(H,23,30)/t18-/m0/s1

InChI Key

XAKJSUAANOAULW-SFHVURJKSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

417.43

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.107

Distribution Coefficient, logD

1.027

Water Solubility, LogSw

-2.32

Polar Surface Area

105.256

Acid Dissociation Constant (pKa)

8.10

Base Dissociation Constant (pKb)

-1.46

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.80

J109-0281 in Drug Discovery

Included in Screening Libraries

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with J109-0281 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of J109-0281 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J109-0281
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J109-0281
  • 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 J109-0281 available by request