J100-0310 Screening compound: 2-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)-N-[3-(1H-1,2,4-triazol-3-yl)phenyl]acetamide

J100-0310 Screening compound: 2-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)-N-[3-(1H-1,2,4-triazol-3-yl)phenyl]acetamide
J100-0310 Screening compound: 2-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)-N-[3-(1H-1,2,4-triazol-3-yl)phenyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J100-0310
2-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)-N-[3-(1H-1,2,4-triazol-3-yl)phenyl]acetamide

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

J100-0310

Molecular Formula

C19H16N6O3 (C19 H16 N6 O3)

Compound Name

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

IUPAC name

2-[(3S)-25-dioxo-2345-tetrahydro-1H-14-benzodiazepin-3-yl]-N-[3-(1H-124-triazol-3-yl)phenyl]acetamide

SMILES

O=C(CC(C(Nc1c2cccc1)=O)NC2=O)Nc1cc(-c2n[nH]cn2)ccc1

InChI

InChI=1S/C19H16N6O3/c26-16(22-12-5-3-4-11(8-12)17-20-10-21-25-17)9-15-19(28)23-14-7-2-1-6-13(14)18(27)24-15/h1-8,10,15H,9H2,(H,22,26)(H,23,28)(H,24,27)(H,20,21,25)/t15-/m0/s1

InChI Key

DLCZHHCYGJHEIS-HNNXBMFYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

376.37

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.400

Distribution Coefficient, logD

1.387

Water Solubility, LogSw

-2.34

Polar Surface Area

109.532

Acid Dissociation Constant (pKa)

8.94

Base Dissociation Constant (pKb)

1.99

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

10.53

J100-0310 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Anticancer Library (62698 compounds)

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with J100-0310 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J100-0310?
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What is the minimum amount of J100-0310 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J100-0310
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J100-0310
  • 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 J100-0310 available by request