J101-0290 Screening compound: 3-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N~1~-{3-[3-(methoxymethyl)-1H-1,2,4-triazol-5-yl]phenyl}propanamide

J101-0290 Screening compound: 3-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N~1~-{3-[3-(methoxymethyl)-1H-1,2,4-triazol-5-yl]phenyl}propanamide
J101-0290 Screening compound: 3-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N~1~-{3-[3-(methoxymethyl)-1H-1,2,4-triazol-5-yl]phenyl}propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J101-0290
3-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N~1~-{3-[3-(methoxymethyl)-1H-1,2,4-triazol-5-yl]phenyl}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

J101-0290

Molecular Formula

C22H22N6O4 (C22 H22 N6 O4)

Compound Name

3-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N~1~-{3-[3-(methoxymethyl)-1H-1,2,4-triazol-5-yl]phenyl}propanamide

IUPAC name

n/a

SMILES

COCc1n[nH]c(-c2cccc(NC(CC[C@H](C(Nc3c4cccc3)=O)NC4=O)=O)c2)n1

InChI

InChI=1S/C22H22N6O4/c1-32-12-18-26-20(28-27-18)13-5-4-6-14(11-13)23-19(29)10-9-17-22(31)24-16-8-3-2-7-15(16)21(30)25-17/h2-8,11,17H,9-10,12H2,1H3,(H,23,29)(H,24,31)(H,25,30)(H,26,27,28)/t17-/m1/s1

InChI Key

OIMYIUWTIKVYLQ-QGZVFWFLSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

434.45

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.258

Distribution Coefficient, logD

2.246

Water Solubility, LogSw

-3.17

Polar Surface Area

117.299

Acid Dissociation Constant (pKa)

8.95

Base Dissociation Constant (pKb)

0.87

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.70

J101-0290 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Anticancer Library (62698 compounds)

Antiviral Library (67538 compounds)

Bcl2-PPI Inhibitors Library (12246 compounds)

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 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
  • Cancer
  • Hemic and lymphatic
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds
  • Mimetics

References: we are preparing a list of scientific research reports with J101-0290 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J101-0290?
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What is the minimum amount of J101-0290 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J101-0290
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J101-0290
  • 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 J101-0290 available by request