D580-1070 Screening compound: N-[(5-{[2-(1-cyclopropyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-N-(4-methylphenyl)methanesulfonamide

D580-1070 Screening compound: N-[(5-{[2-(1-cyclopropyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-N-(4-methylphenyl)methanesulfonamide
D580-1070 Screening compound: N-[(5-{[2-(1-cyclopropyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-N-(4-methylphenyl)methanesulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D580-1070
N-[(5-{[2-(1-cyclopropyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-N-(4-methylphenyl)methanesulfonamide

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

D580-1070

Molecular Formula

C23H29N5O3S2 (C23 H29 N5 O3 S2)

Compound Name

N-[(5-{[2-(1-cyclopropyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-N-(4-methylphenyl)methanesulfonamide

IUPAC name

N-[(5-{[2-(1-cyclopropyl-25-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]sulfanyl}-4-methyl-4H-124-triazol-3-yl)methyl]-N-(4-methylphenyl)methanesulfonamide

SMILES

Cc1cc(C(CSc2nnc(CN(c3ccc(C)cc3)S(C)(=O)=O)n2C)=O)c(C)n1C1CC1

InChI

InChI=1S/C23H29N5O3S2/c1-15-6-8-18(9-7-15)27(33(5,30)31)13-22-24-25-23(26(22)4)32-14-21(29)20-12-16(2)28(17(20)3)19-10-11-19/h6-9,12,19H,10-11,13-14H2,1-5H3

InChI Key

MQGRMKKSTZOMGI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14833758

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

487.65

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.697

Distribution Coefficient, logD

2.697

Water Solubility, LogSw

-3.08

Polar Surface Area

73.692

Acid Dissociation Constant (pKa)

17.62

Base Dissociation Constant (pKb)

0.65

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

43.50

D580-1070 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Anti-Inflammatory Library (24602 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with D580-1070 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D580-1070?
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What is the minimum amount of D580-1070 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D580-1070
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D580-1070
  • 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 D580-1070 available by request