K781-0993 Screening compound: 3-{[4-(tert-butyl)benzoyl]amino}-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-N~1~-(3,4,5-trimethoxyphenyl)benzamide

K781-0993 Screening compound: 3-{[4-(tert-butyl)benzoyl]amino}-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-N~1~-(3,4,5-trimethoxyphenyl)benzamide
K781-0993 Screening compound: 3-{[4-(tert-butyl)benzoyl]amino}-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-N~1~-(3,4,5-trimethoxyphenyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-0993
3-{[4-(tert-butyl)benzoyl]amino}-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-N~1~-(3,4,5-trimethoxyphenyl)benzamide

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

K781-0993

Molecular Formula

C38H42N4O6 (C38 H42 N4 O6)

Compound Name

3-{[4-(tert-butyl)benzoyl]amino}-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-N~1~-(3,4,5-trimethoxyphenyl)benzamide

IUPAC name

3-(4-tert-butylbenzamido)-4-{6-oxo-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-11-yl}-N-(345-trimethoxyphenyl)benzamide

SMILES

CC(C)(C)c(cc1)ccc1C(Nc(cc(cc1)C(Nc(cc2OC)cc(OC)c2OC)=O)c1N(CC(C1)CN23)CC1C3=CC=CC2=O)=O

InChI

InChI=1S/C38H42N4O6/c1-38(2,3)27-13-10-24(11-14-27)36(44)40-29-17-25(37(45)39-28-18-32(46-4)35(48-6)33(19-28)47-5)12-15-31(29)41-20-23-16-26(22-41)30-8-7-9-34(43)42(30)21-23/h7-15,17-19,23,26H,16,20-22H2,1-6H3,(H,39,45)(H,40,44)

InChI Key

PXCLVNFQUBTSLX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02652970

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

650.77

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

6.418

Distribution Coefficient, logD

5.853

Water Solubility, LogSw

-5.56

Polar Surface Area

87.551

Acid Dissociation Constant (pKa)

6.97

Base Dissociation Constant (pKb)

0.10

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

34.20

K781-0993 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

CORONAVIRUS Library (20774 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds

References: we are preparing a list of scientific research reports with K781-0993 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-0993?
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What is the minimum amount of K781-0993 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-0993
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-0993
  • 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 K781-0993 available by request