3359-0234 Screening compound: methyl 4-{[2-[16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9(14),10,12-hexaen-17-yl]-4-(methylsulfanyl)butanoyl]amino}benzoate

3359-0234 Screening compound: methyl 4-{[2-[16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9(14),10,12-hexaen-17-yl]-4-(methylsulfanyl)butanoyl]amino}benzoate
3359-0234 Screening compound: methyl 4-{[2-[16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9(14),10,12-hexaen-17-yl]-4-(methylsulfanyl)butanoyl]amino}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3359-0234
methyl 4-{[2-[16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9(14),10,12-hexaen-17-yl]-4-(methylsulfanyl)butanoyl]amino}benzoate

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

3359-0234

Molecular Formula

C31H28N2O5S (C31 H28 N2 O5 S)

Compound Name

methyl 4-{[2-[16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9(14),10,12-hexaen-17-yl]-4-(methylsulfanyl)butanoyl]amino}benzoate

IUPAC name

methyl 4-(2-{1618-dioxo-17-azapentacyclo[6.6.5.0^{27}.0^{914}.0^{1519}]nonadeca-2469(14)1012-hexaen-17-yl}-4-(methylsulfanyl)butanamido)benzoate

SMILES

COC(c(cc1)ccc1NC(C(CCSC)N(C(C(C1C2c3c4cccc3)C4c3c2cccc3)=O)C1=O)=O)=O

InChI

InChI=1S/C31H28N2O5S/c1-38-31(37)17-11-13-18(14-12-17)32-28(34)23(15-16-39-2)33-29(35)26-24-19-7-3-4-8-20(19)25(27(26)30(33)36)22-10-6-5-9-21(22)24/h3-14,23-27H,15-16H2,1-2H3,(H,32,34)

InChI Key

UHLMTKUVMVMMCX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02028516

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

540.64

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.209

Distribution Coefficient, logD

4.208

Water Solubility, LogSw

-4.46

Polar Surface Area

72.523

Acid Dissociation Constant (pKa)

10.46

Base Dissociation Constant (pKb)

-0.20

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

29.00

3359-0234 in Drug Discovery

Included in Screening Libraries

SH2 Library (10483 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 3359-0234 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3359-0234?
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What is the minimum amount of 3359-0234 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3359-0234
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3359-0234
  • 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 3359-0234 available by request