J100-0207 Screening compound: methyl 2-({2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetyl}amino)-5-isobutyl-1,3-thiazole-4-carboxylate

J100-0207 Screening compound: methyl 2-({2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetyl}amino)-5-isobutyl-1,3-thiazole-4-carboxylate
J100-0207 Screening compound: methyl 2-({2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetyl}amino)-5-isobutyl-1,3-thiazole-4-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound J100-0207
methyl 2-({2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetyl}amino)-5-isobutyl-1,3-thiazole-4-carboxylate

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

J100-0207

Molecular Formula

C20H22N4O5S (C20 H22 N4 O5 S)

Compound Name

methyl 2-({2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetyl}amino)-5-isobutyl-1,3-thiazole-4-carboxylate

IUPAC name

methyl 2-{2-[(3R)-25-dioxo-2345-tetrahydro-1H-14-benzodiazepin-3-yl]acetamido}-5-(2-methylpropyl)-13-thiazole-4-carboxylate

SMILES

CC(C)Cc1c(C(OC)=O)nc(NC(C[C@H](C(Nc2c3cccc2)=O)NC3=O)=O)s1

InChI

InChI=1S/C20H22N4O5S/c1-10(2)8-14-16(19(28)29-3)24-20(30-14)23-15(25)9-13-18(27)21-12-7-5-4-6-11(12)17(26)22-13/h4-7,10,13H,8-9H2,1-3H3,(H,21,27)(H,22,26)(H,23,24,25)/t13-/m1/s1

InChI Key

NTCAUWYCZGOJQK-CYBMUJFWSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

430.48

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.929

Distribution Coefficient, logD

2.783

Water Solubility, LogSw

-3.67

Polar Surface Area

106.091

Acid Dissociation Constant (pKa)

7.80

Base Dissociation Constant (pKb)

-1.46

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.00

J100-0207 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Bcl2-PPI Inhibitors Library (12246 compounds)

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

Therapeutical areas:
  • Cancer
  • Cancer
  • Hemic and lymphatic
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with J100-0207 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J100-0207?
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What is the minimum amount of J100-0207 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J100-0207
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J100-0207
  • 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 J100-0207 available by request