6194-0105 Screening compound: 2-[9-(3-nitrophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.0~2,10~.0~4,8~.0~12,16~]heptadec-4(8)-en-14-yl]acetic acid

6194-0105 Screening compound: 2-[9-(3-nitrophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.0~2,10~.0~4,8~.0~12,16~]heptadec-4(8)-en-14-yl]acetic acid
6194-0105 Screening compound: 2-[9-(3-nitrophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.0~2,10~.0~4,8~.0~12,16~]heptadec-4(8)-en-14-yl]acetic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 6194-0105
2-[9-(3-nitrophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.0~2,10~.0~4,8~.0~12,16~]heptadec-4(8)-en-14-yl]acetic acid

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

6194-0105

Molecular Formula

C21H17N3O7S2 (C21 H17 N3 O7 S2)

Compound Name

2-[9-(3-nitrophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.0~2,10~.0~4,8~.0~12,16~]heptadec-4(8)-en-14-yl]acetic acid

IUPAC name

2-[9-(3-nitrophenyl)-61315-trioxo-37-dithia-514-diazapentacyclo[9.5.1.0^{210}.0^{48}.0^{1216}]heptadec-4(8)-en-14-yl]acetic acid

SMILES

[O-][N+](c1cccc(C2C(SC(N3)=O)=C3SC(C(C3)C4C(N5CC(O)=O)=O)C2C3C4C5=O)c1)=O

InChI

InChI=1S/C21H17N3O7S2/c25-11(26)6-23-19(27)14-9-5-10(15(14)20(23)28)16-13(9)12(17-18(32-16)22-21(29)33-17)7-2-1-3-8(4-7)24(30)31/h1-4,9-10,12-16H,5-6H2,(H,22,29)(H,25,26)

InChI Key

XMYNIKRSEHQKER-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04500263

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

487.51

Hydrogen Bond Acceptors Count

15.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

0.948

Distribution Coefficient, logD

-3.375

Water Solubility, LogSw

-2.36

Polar Surface Area

115.085

Acid Dissociation Constant (pKa)

3.08

Base Dissociation Constant (pKb)

-0.64

Number of Chiral Centers

7.00

Percent sp3 carbon bonding

42.90

References: we are preparing a list of scientific research reports with 6194-0105 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6194-0105?
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What is the minimum amount of 6194-0105 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6194-0105
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6194-0105
  • 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 6194-0105 available by request