8018-7285 Screening compound: N~1~-(11H-dibenzo[b,e][1,4]dioxepin-2-yl)-2-methoxy-4-(methylsulfanyl)benzamide

8018-7285 Screening compound: N~1~-(11H-dibenzo[b,e][1,4]dioxepin-2-yl)-2-methoxy-4-(methylsulfanyl)benzamide
8018-7285 Screening compound: N~1~-(11H-dibenzo[b,e][1,4]dioxepin-2-yl)-2-methoxy-4-(methylsulfanyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-7285
N~1~-(11H-dibenzo[b,e][1,4]dioxepin-2-yl)-2-methoxy-4-(methylsulfanyl)benzamide

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

8018-7285

Molecular Formula

C22H19NO4S (C22 H19 NO4 S)

Compound Name

N~1~-(11H-dibenzo[b,e][1,4]dioxepin-2-yl)-2-methoxy-4-(methylsulfanyl)benzamide

IUPAC name

N-{29-dioxatricyclo[9.4.0.0^{38}]pentadeca-1(11)3571214-hexaen-13-yl}-2-methoxy-4-(methylsulfanyl)benzamide

SMILES

COc(cc(cc1)SC)c1C(Nc(cc1)cc2c1Oc(cccc1)c1OC2)=O

InChI

InChI=1S/C22H19NO4S/c1-25-21-12-16(28-2)8-9-17(21)22(24)23-15-7-10-18-14(11-15)13-26-19-5-3-4-6-20(19)27-18/h3-12H,13H2,1-2H3,(H,23,24)

InChI Key

ZTEBJAWBIQHDST-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD08142786

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

393.46

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.804

Distribution Coefficient, logD

4.802

Water Solubility, LogSw

-4.68

Polar Surface Area

46.554

Acid Dissociation Constant (pKa)

9.82

Base Dissociation Constant (pKb)

-0.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.60

8018-7285 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with 8018-7285 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-7285?
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What is the minimum amount of 8018-7285 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-7285
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-7285
  • 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 8018-7285 available by request