8018-6799 Screening compound: 4,4-diphenyl-2-[3-(thiophen-2-yl)-1H-pyrazol-4-yl]-2,4-dihydro-1H-3,1-benzoxazine

8018-6799 Screening compound: 4,4-diphenyl-2-[3-(thiophen-2-yl)-1H-pyrazol-4-yl]-2,4-dihydro-1H-3,1-benzoxazine
8018-6799 Screening compound: 4,4-diphenyl-2-[3-(thiophen-2-yl)-1H-pyrazol-4-yl]-2,4-dihydro-1H-3,1-benzoxazine alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-6799
4,4-diphenyl-2-[3-(thiophen-2-yl)-1H-pyrazol-4-yl]-2,4-dihydro-1H-3,1-benzoxazine

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

8018-6799

Molecular Formula

C27H21N3OS (C27 H21 N3 OS)

Compound Name

4,4-diphenyl-2-[3-(thiophen-2-yl)-1H-pyrazol-4-yl]-2,4-dihydro-1H-3,1-benzoxazine

IUPAC name

44-diphenyl-2-[3-(thiophen-2-yl)-1H-pyrazol-4-yl]-24-dihydro-1H-31-benzoxazine

SMILES

c1csc(-c2n[nH]cc2C2OC(c3ccccc3)(c3ccccc3)c(cccc3)c3N2)c1

InChI

InChI=1S/C27H21N3OS/c1-3-10-19(11-4-1)27(20-12-5-2-6-13-20)22-14-7-8-15-23(22)29-26(31-27)21-18-28-30-25(21)24-16-9-17-32-24/h1-18,26,29H,(H,28,30)/t26-/m0/s1

InChI Key

HUSBDYKTTRVDES-SANMLTNESA-N

MDL Number (MFCD)

MFCD08142425

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

435.55

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.469

Distribution Coefficient, logD

6.469

Water Solubility, LogSw

-6.33

Polar Surface Area

44.470

Acid Dissociation Constant (pKa)

13.06

Base Dissociation Constant (pKb)

-0.28

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

7.40

8018-6799 in Drug Discovery

Included in Screening Libraries

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

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with 8018-6799 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-6799?
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What is the minimum amount of 8018-6799 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-6799
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-6799
  • 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 8018-6799 available by request