T002-0912 Screening compound: 1-(4-{[5-methyl-4-(phenoxymethyl)-3-isoxazolyl]carbonyl}-1,4-diazepan-1-yl)-2-butyn-1-one

T002-0912 Screening compound: 1-(4-{[5-methyl-4-(phenoxymethyl)-3-isoxazolyl]carbonyl}-1,4-diazepan-1-yl)-2-butyn-1-one
T002-0912 Screening compound: 1-(4-{[5-methyl-4-(phenoxymethyl)-3-isoxazolyl]carbonyl}-1,4-diazepan-1-yl)-2-butyn-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound T002-0912
1-(4-{[5-methyl-4-(phenoxymethyl)-3-isoxazolyl]carbonyl}-1,4-diazepan-1-yl)-2-butyn-1-one

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

T002-0912

Molecular Formula

C21H23N3O4 (C21 H23 N3 O4)

Compound Name

1-(4-{[5-methyl-4-(phenoxymethyl)-3-isoxazolyl]carbonyl}-1,4-diazepan-1-yl)-2-butyn-1-one

IUPAC name

1-{4-[5-methyl-4-(phenoxymethyl)-12-oxazole-3-carbonyl]-14-diazepan-1-yl}but-2-yn-1-one

SMILES

Cc1c(COc2ccccc2)c(C(N(CCC2)CCN2C(C#CC)=O)=O)no1

InChI

InChI=1S/C21H23N3O4/c1-3-8-19(25)23-11-7-12-24(14-13-23)21(26)20-18(16(2)28-22-20)15-27-17-9-5-4-6-10-17/h4-6,9-10H,7,11-15H2,1-2H3

InChI Key

HYEHVMPJCLXGLL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD32261368

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

381.43

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.389

Distribution Coefficient, logD

2.389

Water Solubility, LogSw

-2.33

Polar Surface Area

62.877

Acid Dissociation Constant (pKa)

24.20

Base Dissociation Constant (pKb)

-2.48

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

T002-0912 in Drug Discovery

Included in Screening Libraries

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

CORONAVIRUS Library (20774 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with T002-0912 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound T002-0912?
Check Price and Availability of T002-0912, 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 T002-0912 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for T002-0912
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for T002-0912
  • 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 T002-0912 available by request