8004-2811 Screening compound: 19-(tert-butyl) 1-methyl 17-amino-14-{4-[(tert-butoxycarbonyl)amino]butyl}-11-[3-(tert-butoxy)-3-oxopropyl]-2-(1H-indol-3-ylmethyl)-5-isopropyl-4,7,10,13,16-pentaoxo-8-[(tritylsulfanyl)methyl]-3,6,9,12,15-pentaazanonadecane-1,19-dioate

8004-2811 Screening compound: 19-(tert-butyl) 1-methyl 17-amino-14-{4-[(tert-butoxycarbonyl)amino]butyl}-11-[3-(tert-butoxy)-3-oxopropyl]-2-(1H-indol-3-ylmethyl)-5-isopropyl-4,7,10,13,16-pentaoxo-8-[(tritylsulfanyl)methyl]-3,6,9,12,15-pentaazanonadecane-1,19-dioate
8004-2811 Screening compound: 19-(tert-butyl) 1-methyl 17-amino-14-{4-[(tert-butoxycarbonyl)amino]butyl}-11-[3-(tert-butoxy)-3-oxopropyl]-2-(1H-indol-3-ylmethyl)-5-isopropyl-4,7,10,13,16-pentaoxo-8-[(tritylsulfanyl)methyl]-3,6,9,12,15-pentaazanonadecane-1,19-dioate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8004-2811
19-(tert-butyl) 1-methyl 17-amino-14-{4-[(tert-butoxycarbonyl)amino]butyl}-11-[3-(tert-butoxy)-3-oxopropyl]-2-(1H-indol-3-ylmethyl)-5-isopropyl-4,7,10,13,16-pentaoxo-8-[(tritylsulfanyl)methyl]-3,6,9,12,15-pentaazanonadecane-1,19-dioate

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

8004-2811

Molecular Formula

C67H90N8O13S (C67 H90 N8 O13 S)

Compound Name

19-(tert-butyl) 1-methyl 17-amino-14-{4-[(tert-butoxycarbonyl)amino]butyl}-11-[3-(tert-butoxy)-3-oxopropyl]-2-(1H-indol-3-ylmethyl)-5-isopropyl-4,7,10,13,16-pentaoxo-8-[(tritylsulfanyl)methyl]-3,6,9,12,15-pentaazanonadecane-1,19-dioate

IUPAC name

tert-butyl 4-{2-[2-amino-4-(tert-butoxy)-4-oxobutanamido]-6-{[(tert-butoxy)carbonyl]amino}hexanamido}-4-({1-[(1-{[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}-2-methylpropyl)carbamoyl]-2-[(triphenylmethyl)sulfanyl]ethyl}carbamoyl)butanoate

SMILES

CC(C)C(C(NC(Cc1c[nH]c2c1cccc2)C(OC)=O)=O)NC(C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(C(CCC(OC(C)(C)C)=O)NC(C(CCCCNC(OC(C)(C)C)=O)NC(C(CC(OC(C)(C)C)=O)N)=O)=O)=O)=O

InChI

InChI=1S/C67H90N8O13S/c1-42(2)56(61(82)73-52(62(83)85-12)38-43-40-70-49-33-23-22-32-47(43)49)75-60(81)53(41-89-67(44-26-16-13-17-27-44,45-28-18-14-19-29-45)46-30-20-15-21-31-46)74-59(80)51(35-36-54(76)86-64(3,4)5)72-58(79)50(34-24-25-37-69-63(84)88-66(9,10)11)71-57(78)48(68)39-55(77)87-65(6,7)8/h13-23,26-33,40,42,48,50-53,56,70H,24-25,34-39,41,68H2,1-12H3,(H,69,84)(H,71,78)(H,72,79)(H,73,82)(H,74,80)(H,75,81)

InChI Key

UUCGPPBWWXPPMY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00468637

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

1247.56

Hydrogen Bond Acceptors Count

24.00

Hydrogen Bond Donors Count

9.00

Rotatable Bond Count

43.00

Number of Nitrogen and Oxygen Atoms

21

Partition Coefficient, logP

7.789

Distribution Coefficient, logD

7.558

Water Solubility, LogSw

-5.89

Polar Surface Area

242.809

Acid Dissociation Constant (pKa)

12.17

Base Dissociation Constant (pKb)

7.25

Number of Chiral Centers

6.00

Percent sp3 carbon bonding

47.76

8004-2811 in Drug Discovery

Included in Screening Libraries

ACE2 Library (3043 compounds)

CORONAVIRUS Library (20774 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 8004-2811 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8004-2811
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8004-2811
  • 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 8004-2811 available by request