K653-0574 Screening compound: ethyl 4-{[2-({1-[(2-methyl-5-nitrophenyl)sulfonyl]-1H-1,3-benzimidazol-2-yl}sulfanyl)acetyl]amino}tetrahydro-1(2H)-pyridinecarboxylate

K653-0574 Screening compound: ethyl 4-{[2-({1-[(2-methyl-5-nitrophenyl)sulfonyl]-1H-1,3-benzimidazol-2-yl}sulfanyl)acetyl]amino}tetrahydro-1(2H)-pyridinecarboxylate
K653-0574 Screening compound: ethyl 4-{[2-({1-[(2-methyl-5-nitrophenyl)sulfonyl]-1H-1,3-benzimidazol-2-yl}sulfanyl)acetyl]amino}tetrahydro-1(2H)-pyridinecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound K653-0574
ethyl 4-{[2-({1-[(2-methyl-5-nitrophenyl)sulfonyl]-1H-1,3-benzimidazol-2-yl}sulfanyl)acetyl]amino}tetrahydro-1(2H)-pyridinecarboxylate

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

K653-0574

Molecular Formula

C24H27N5O7S2 (C24 H27 N5 O7 S2)

Compound Name

ethyl 4-{[2-({1-[(2-methyl-5-nitrophenyl)sulfonyl]-1H-1,3-benzimidazol-2-yl}sulfanyl)acetyl]amino}tetrahydro-1(2H)-pyridinecarboxylate

IUPAC name

ethyl 4-(2-{[1-(2-methyl-5-nitrobenzenesulfonyl)-1H-13-benzodiazol-2-yl]sulfanyl}acetamido)piperidine-1-carboxylate

SMILES

CCOC(N(CC1)CCC1NC(CSc1nc(cccc2)c2n1S(c1c(C)ccc([N+]([O-])=O)c1)(=O)=O)=O)=O

InChI

InChI=1S/C24H27N5O7S2/c1-3-36-24(31)27-12-10-17(11-13-27)25-22(30)15-37-23-26-19-6-4-5-7-20(19)28(23)38(34,35)21-14-18(29(32)33)9-8-16(21)2/h4-9,14,17H,3,10-13,15H2,1-2H3,(H,25,30)

InChI Key

GDFRETUHCIXGOO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02652711

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

561.64

Hydrogen Bond Acceptors Count

15.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

3.894

Distribution Coefficient, logD

3.894

Water Solubility, LogSw

-3.78

Polar Surface Area

117.222

Acid Dissociation Constant (pKa)

16.45

Base Dissociation Constant (pKb)

1.22

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

37.50

K653-0574 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with K653-0574 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K653-0574?
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What is the minimum amount of K653-0574 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K653-0574
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K653-0574
  • 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 K653-0574 available by request