E002-1772 Screening compound: 3-{5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl}-1-(2-methoxy-4-nitrophenyl)urea

E002-1772 Screening compound: 3-{5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl}-1-(2-methoxy-4-nitrophenyl)urea
E002-1772 Screening compound: 3-{5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl}-1-(2-methoxy-4-nitrophenyl)urea alternative view

Chemical Structure Depiction of ChemDiv screening compound E002-1772
3-{5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl}-1-(2-methoxy-4-nitrophenyl)urea

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

E002-1772

Molecular Formula

C18H26N6O4S (C18 H26 N6 O4 S)

Compound Name

3-{5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl}-1-(2-methoxy-4-nitrophenyl)urea

IUPAC name

3-{5-[bis(2-methylpropyl)amino]-134-thiadiazol-2-yl}-1-(2-methoxy-4-nitrophenyl)urea

SMILES

CC(C)CN(CC(C)C)c1nnc(NC(Nc(ccc([N+]([O-])=O)c2)c2OC)=O)s1

InChI

InChI=1S/C18H26N6O4S/c1-11(2)9-23(10-12(3)4)18-22-21-17(29-18)20-16(25)19-14-7-6-13(24(26)27)8-15(14)28-5/h6-8,11-12H,9-10H2,1-5H3,(H2,19,20,21,25)

InChI Key

PPGLQEXRQWBKSO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14835513

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

422.51

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

5.194

Distribution Coefficient, logD

5.190

Water Solubility, LogSw

-5.02

Polar Surface Area

99.502

Acid Dissociation Constant (pKa)

9.38

Base Dissociation Constant (pKb)

2.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

E002-1772 in Drug Discovery

Included in Screening Libraries

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

Aurora A-B Kinases Targeted Library (9426 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Male
  • Female
  • Hemic and lymphatic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with E002-1772 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E002-1772?
Check Price and Availability of E002-1772, 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 E002-1772 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E002-1772
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E002-1772
  • 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 E002-1772 available by request