8018-0953 Screening compound: ethyl 4-[2-({4-methyl-5-[(2-methyl-5-nitro-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]benzoate

8018-0953 Screening compound: ethyl 4-[2-({4-methyl-5-[(2-methyl-5-nitro-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]benzoate
8018-0953 Screening compound: ethyl 4-[2-({4-methyl-5-[(2-methyl-5-nitro-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-0953
ethyl 4-[2-({4-methyl-5-[(2-methyl-5-nitro-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]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

8018-0953

Molecular Formula

C19H21N7O5S (C19 H21 N7 O5 S)

Compound Name

ethyl 4-[2-({4-methyl-5-[(2-methyl-5-nitro-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]benzoate

IUPAC name

ethyl 4-[2-({4-methyl-5-[(2-methyl-5-nitro-1H-imidazol-1-yl)methyl]-4H-124-triazol-3-yl}sulfanyl)acetamido]benzoate

SMILES

CCOC(c(cc1)ccc1NC(CSc1nnc(Cn2c([N+]([O-])=O)cnc2C)n1C)=O)=O

InChI

InChI=1S/C19H21N7O5S/c1-4-31-18(28)13-5-7-14(8-6-13)21-16(27)11-32-19-23-22-15(24(19)3)10-25-12(2)20-9-17(25)26(29)30/h5-9H,4,10-11H2,1-3H3,(H,21,27)

InChI Key

AECNFOUEASFJOA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07022525

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

459.49

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

1.719

Distribution Coefficient, logD

1.694

Water Solubility, LogSw

-2.48

Polar Surface Area

114.652

Acid Dissociation Constant (pKa)

11.11

Base Dissociation Constant (pKb)

6.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.60

8018-0953 in Drug Discovery

Included in Screening Libraries

Antibacterial Compounds Library (13827 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 8018-0953 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-0953?
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What is the minimum amount of 8018-0953 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-0953
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-0953
  • 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 8018-0953 available by request