C202-3680 Screening compound: 2-[9-benzyl-4-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol

C202-3680 Screening compound: 2-[9-benzyl-4-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol
C202-3680 Screening compound: 2-[9-benzyl-4-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol alternative view

Chemical Structure Depiction of ChemDiv screening compound C202-3680
2-[9-benzyl-4-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol

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

C202-3680

Molecular Formula

C28H31N3O3 (C28 H31 N3 O3)

Compound Name

2-[9-benzyl-4-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol

IUPAC name

2-[9-benzyl-4-(2-hydroxyphenyl)-159-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol

SMILES

COc(cccc1C(C2)NC3(CCN(Cc4ccccc4)CC3)N=C2c(cccc2)c2O)c1O

InChI

InChI=1S/C28H31N3O3/c1-34-26-13-7-11-22(27(26)33)24-18-23(21-10-5-6-12-25(21)32)29-28(30-24)14-16-31(17-15-28)19-20-8-3-2-4-9-20/h2-13,24,30,32-33H,14-19H2,1H3/t24-/m0/s1

InChI Key

RDQCPRYZNDFNKP-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD14731734

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

457.57

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.960

Distribution Coefficient, logD

3.716

Water Solubility, LogSw

-4.06

Polar Surface Area

64.177

Acid Dissociation Constant (pKa)

9.57

Base Dissociation Constant (pKb)

8.62

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

32.10

C202-3680 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with C202-3680 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C202-3680?
Check Price and Availability of C202-3680, 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 C202-3680 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C202-3680
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C202-3680
  • 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 C202-3680 available by request