K621-0012 Screening compound: dimethyl 5-{[3-nitro-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzoyl]amino}isophthalate

K621-0012 Screening compound: dimethyl 5-{[3-nitro-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzoyl]amino}isophthalate
K621-0012 Screening compound: dimethyl 5-{[3-nitro-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzoyl]amino}isophthalate alternative view

Chemical Structure Depiction of ChemDiv screening compound K621-0012
dimethyl 5-{[3-nitro-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzoyl]amino}isophthalate

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

K621-0012

Molecular Formula

C28H26N4O8 (C28 H26 N4 O8)

Compound Name

dimethyl 5-{[3-nitro-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzoyl]amino}isophthalate

IUPAC name

13-dimethyl 5-(3-nitro-4-{6-oxo-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-11-yl}benzamido)benzene-13-dicarboxylate

SMILES

COC(c1cc(NC(c(cc2)cc([N+]([O-])=O)c2N(CC(C2)CN34)CC2C4=CC=CC3=O)=O)cc(C(OC)=O)c1)=O

InChI

InChI=1S/C28H26N4O8/c1-39-27(35)18-9-19(28(36)40-2)11-21(10-18)29-26(34)17-6-7-23(24(12-17)32(37)38)30-13-16-8-20(15-30)22-4-3-5-25(33)31(22)14-16/h3-7,9-12,16,20H,8,13-15H2,1-2H3,(H,29,34)

InChI Key

YAFVLSIJBREGGQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02656808

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

546.54

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

4.306

Distribution Coefficient, logD

4.286

Water Solubility, LogSw

-4.58

Polar Surface Area

117.608

Acid Dissociation Constant (pKa)

8.73

Base Dissociation Constant (pKb)

-1.84

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

28.60

References: we are preparing a list of scientific research reports with K621-0012 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K621-0012?
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What is the minimum amount of K621-0012 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K621-0012
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K621-0012
  • 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 K621-0012 available by request