K788-2055 Screening compound: 1-(2-ethyl-6-methylphenyl)-3-{[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl}thiourea

K788-2055 Screening compound: 1-(2-ethyl-6-methylphenyl)-3-{[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl}thiourea
K788-2055 Screening compound: 1-(2-ethyl-6-methylphenyl)-3-{[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl}thiourea alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-2055
1-(2-ethyl-6-methylphenyl)-3-{[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl}thiourea

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

K788-2055

Molecular Formula

C22H29N3OS (C22 H29 N3 OS)

Compound Name

1-(2-ethyl-6-methylphenyl)-3-{[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl}thiourea

IUPAC name

1-(2-ethyl-6-methylphenyl)-3-{[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl}thiourea

SMILES

CCc(cccc1C)c1NC(NCC(CC1)CN1c(cc1)ccc1OC)=S

InChI

InChI=1S/C22H29N3OS/c1-4-18-7-5-6-16(2)21(18)24-22(27)23-14-17-12-13-25(15-17)19-8-10-20(26-3)11-9-19/h5-11,17H,4,12-15H2,1-3H3,(H2,23,24,27)/t17-/m1/s1

InChI Key

MVYVMRUQTOULGH-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD15103567

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

383.56

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.702

Distribution Coefficient, logD

4.698

Water Solubility, LogSw

-4.32

Polar Surface Area

30.283

Acid Dissociation Constant (pKa)

14.83

Base Dissociation Constant (pKb)

11.68

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.90

K788-2055 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with K788-2055 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-2055?
Check Price and Availability of K788-2055, 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 K788-2055 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-2055
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-2055
  • 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 K788-2055 available by request