T956-0115 Screening compound: 2-(3,5-dimethyl-4-isoxazolyl)-1-{3-[(2S,4R)-4-hydroxy-1-isopropyltetrahydro-1H-pyrrol-2-yl]-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-1-ethanone

T956-0115 Screening compound: 2-(3,5-dimethyl-4-isoxazolyl)-1-{3-[(2S,4R)-4-hydroxy-1-isopropyltetrahydro-1H-pyrrol-2-yl]-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-1-ethanone
T956-0115 Screening compound: 2-(3,5-dimethyl-4-isoxazolyl)-1-{3-[(2S,4R)-4-hydroxy-1-isopropyltetrahydro-1H-pyrrol-2-yl]-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound T956-0115
2-(3,5-dimethyl-4-isoxazolyl)-1-{3-[(2S,4R)-4-hydroxy-1-isopropyltetrahydro-1H-pyrrol-2-yl]-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-1-ethanone

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

T956-0115

Molecular Formula

C20H30N6O3 (C20 H30 N6 O3)

Compound Name

2-(3,5-dimethyl-4-isoxazolyl)-1-{3-[(2S,4R)-4-hydroxy-1-isopropyltetrahydro-1H-pyrrol-2-yl]-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-1-ethanone

IUPAC name

2-(35-dimethyl-12-oxazol-4-yl)-1-{3-[(2S4R)-4-hydroxy-1-(propan-2-yl)pyrrolidin-2-yl]-5H6H7H8H9H-[124]triazolo[43-d][14]diazepin-7-yl}ethan-1-one

SMILES

CC(C)N(C[C@@H](C1)O)[C@@H]1c1nnc(CC2)n1CCN2C(Cc1c(C)onc1C)=O

InChI

InChI=1S/C20H30N6O3/c1-12(2)26-11-15(27)9-17(26)20-22-21-18-5-6-24(7-8-25(18)20)19(28)10-16-13(3)23-29-14(16)4/h12,15,17,27H,5-11H2,1-4H3/t15-,17-/m0/s1

InChI Key

JKUBYZWCPWRZCN-RDJZCZTQSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

402.5

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

0.202

Distribution Coefficient, logD

-0.312

Water Solubility, LogSw

-0.38

Polar Surface Area

83.001

Acid Dissociation Constant (pKa)

13.91

Base Dissociation Constant (pKb)

7.76

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

70.00

T956-0115 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antiviral HBV Library (10007 compounds)

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

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with T956-0115 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound T956-0115?
Check Price and Availability of T956-0115, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of T956-0115 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for T956-0115
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for T956-0115
  • 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 T956-0115 available by request