J101-0312 Screening compound: N-[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]-3-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)propanamide

J101-0312 Screening compound: N-[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]-3-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)propanamide
J101-0312 Screening compound: N-[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]-3-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J101-0312
N-[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]-3-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-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

J101-0312

Molecular Formula

C21H26N6O3 (C21 H26 N6 O3)

Compound Name

N-[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]-3-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)propanamide

IUPAC name

N-[5-(2-cyclopentylethyl)-1H-124-triazol-3-yl]-3-[(3R)-25-dioxo-2345-tetrahydro-1H-14-benzodiazepin-3-yl]propanamide

SMILES

O=C(CC[C@H](C(Nc1c2cccc1)=O)NC2=O)Nc1n[nH]c(CCC2CCCC2)n1

InChI

InChI=1S/C21H26N6O3/c28-18(25-21-24-17(26-27-21)11-9-13-5-1-2-6-13)12-10-16-20(30)22-15-8-4-3-7-14(15)19(29)23-16/h3-4,7-8,13,16H,1-2,5-6,9-12H2,(H,22,30)(H,23,29)(H2,24,25,26,27,28)/t16-/m1/s1

InChI Key

WYQCAUHMWUSOGB-MRXNPFEDSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

410.48

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.941

Distribution Coefficient, logD

2.911

Water Solubility, LogSw

-3.74

Polar Surface Area

110.568

Acid Dissociation Constant (pKa)

8.56

Base Dissociation Constant (pKb)

3.08

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

47.60

J101-0312 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Anticancer Library (62698 compounds)

Antiviral Library (67538 compounds)

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Anti-HIV1 Library (19540 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds
  • Mimetics

References: we are preparing a list of scientific research reports with J101-0312 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J101-0312?
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What is the minimum amount of J101-0312 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J101-0312
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J101-0312
  • 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 J101-0312 available by request