8017-1349 Screening compound: N~2~,1-bis(4-methoxyphenyl)-4-(4-methylphenyl)-5,6,7,8-tetrahydro-2a,4a-diazacyclopenta[cd]azulene-2-carbothioamide

8017-1349 Screening compound: N~2~,1-bis(4-methoxyphenyl)-4-(4-methylphenyl)-5,6,7,8-tetrahydro-2a,4a-diazacyclopenta[cd]azulene-2-carbothioamide
8017-1349 Screening compound: N~2~,1-bis(4-methoxyphenyl)-4-(4-methylphenyl)-5,6,7,8-tetrahydro-2a,4a-diazacyclopenta[cd]azulene-2-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-1349
N~2~,1-bis(4-methoxyphenyl)-4-(4-methylphenyl)-5,6,7,8-tetrahydro-2a,4a-diazacyclopenta[cd]azulene-2-carbothioamide

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

8017-1349

Molecular Formula

C32H31N3O2S (C32 H31 N3 O2 S)

Compound Name

N~2~,1-bis(4-methoxyphenyl)-4-(4-methylphenyl)-5,6,7,8-tetrahydro-2a,4a-diazacyclopenta[cd]azulene-2-carbothioamide

IUPAC name

N6-bis(4-methoxyphenyl)-2-(4-methylphenyl)-14-diazatricyclo[5.4.1.0^{412}]dodeca-257(12)-triene-5-carbothioamide

SMILES

Cc(cc1)ccc1-c(n1CCCC2)cn3c1c2c(-c(cc1)ccc1OC)c3C(Nc(cc1)ccc1OC)=S

InChI

InChI=1S/C32H31N3O2S/c1-21-7-9-22(10-8-21)28-20-35-30(31(38)33-24-13-17-26(37-3)18-14-24)29(23-11-15-25(36-2)16-12-23)27-6-4-5-19-34(28)32(27)35/h7-18,20H,4-6,19H2,1-3H3,(H,33,38)

InChI Key

YKPRXGQAHANBTN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03290927

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

521.68

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

7.756

Distribution Coefficient, logD

7.756

Water Solubility, LogSw

-5.89

Polar Surface Area

27.217

Acid Dissociation Constant (pKa)

13.33

Base Dissociation Constant (pKb)

1.29

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.88

8017-1349 in Drug Discovery

Included in Screening Libraries

MCL1 Targeted Library (12200 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 8017-1349 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-1349?
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What is the minimum amount of 8017-1349 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-1349
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-1349
  • 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 8017-1349 available by request