V008-1618 Screening compound: 1-ethyl-4-[2-({[4-(3-methylphenyl)-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzoyl]piperazine

V008-1618 Screening compound: 1-ethyl-4-[2-({[4-(3-methylphenyl)-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzoyl]piperazine
V008-1618 Screening compound: 1-ethyl-4-[2-({[4-(3-methylphenyl)-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzoyl]piperazine alternative view

Chemical Structure Depiction of ChemDiv screening compound V008-1618
1-ethyl-4-[2-({[4-(3-methylphenyl)-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzoyl]piperazine

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

V008-1618

Molecular Formula

C29H30N6O3S (C29 H30 N6 O3 S)

Compound Name

1-ethyl-4-[2-({[4-(3-methylphenyl)-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzoyl]piperazine

IUPAC name

1-ethyl-4-[2-({[4-(3-methylphenyl)-5-(4-nitrophenyl)-4H-124-triazol-3-yl]sulfanyl}methyl)benzoyl]piperazine

SMILES

CCN(CC1)CCN1C(c1c(CSc2nnc(-c(cc3)ccc3[N+]([O-])=O)n2-c2cc(C)ccc2)cccc1)=O

InChI

InChI=1S/C29H30N6O3S/c1-3-32-15-17-33(18-16-32)28(36)26-10-5-4-8-23(26)20-39-29-31-30-27(22-11-13-24(14-12-22)35(37)38)34(29)25-9-6-7-21(2)19-25/h4-14,19H,3,15-18,20H2,1-2H3

InChI Key

AYBAAQXDUDZKQP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27500392

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

542.66

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.216

Distribution Coefficient, logD

5.039

Water Solubility, LogSw

-4.98

Polar Surface Area

78.279

Acid Dissociation Constant (pKa)

22.98

Base Dissociation Constant (pKb)

7.10

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.60

V008-1618 in Drug Discovery

Included in Screening Libraries

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

MCL1 Targeted Library (12200 compounds)

Neurotransmitter Transporter Inhibitors Library (11024 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Nervous system
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • GPCR
  • Ion Channels
  • Phosphatases

References: we are preparing a list of scientific research reports with V008-1618 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V008-1618?
Check Price and Availability of V008-1618, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of V008-1618 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V008-1618
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V008-1618
  • 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 V008-1618 available by request