V016-5535 Screening compound: N-(2-methoxyphenyl)-8-methyl-6-{3-[(2E)-3-(4-nitrophenyl)prop-2-enamido]phenyl}-2H,3H,4H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxamide

V016-5535 Screening compound: N-(2-methoxyphenyl)-8-methyl-6-{3-[(2E)-3-(4-nitrophenyl)prop-2-enamido]phenyl}-2H,3H,4H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxamide
V016-5535 Screening compound: N-(2-methoxyphenyl)-8-methyl-6-{3-[(2E)-3-(4-nitrophenyl)prop-2-enamido]phenyl}-2H,3H,4H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V016-5535
N-(2-methoxyphenyl)-8-methyl-6-{3-[(2E)-3-(4-nitrophenyl)prop-2-enamido]phenyl}-2H,3H,4H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxamide

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

V016-5535

Molecular Formula

C31H29N5O5S (C31 H29 N5 O5 S)

Compound Name

N-(2-methoxyphenyl)-8-methyl-6-{3-[(2E)-3-(4-nitrophenyl)prop-2-enamido]phenyl}-2H,3H,4H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxamide

IUPAC name

N-(2-methoxyphenyl)-8-methyl-6-{3-[(2E)-3-(4-nitrophenyl)prop-2-enamido]phenyl}-2H3H4H6H-pyrimido[21-b][13]thiazine-7-carboxamide

SMILES

CC(N=C1SCCCN1C1c2cc(NC(/C=C/c(cc3)ccc3[N+]([O-])=O)=O)ccc2)=C1C(Nc(cccc1)c1OC)=O

InChI

InChI=1S/C31H29N5O5S/c1-20-28(30(38)34-25-9-3-4-10-26(25)41-2)29(35-17-6-18-42-31(35)32-20)22-7-5-8-23(19-22)33-27(37)16-13-21-11-14-24(15-12-21)36(39)40/h3-5,7-16,19,29H,6,17-18H2,1-2H3,(H,33,37)(H,34,38)/t29-/m1/s1

InChI Key

BCRNMNYOSJDMHN-GDLZYMKVSA-N

MDL Number (MFCD)

MFCD14244553

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

583.67

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

5.626

Distribution Coefficient, logD

5.564

Water Solubility, LogSw

-5.38

Polar Surface Area

98.452

Acid Dissociation Constant (pKa)

8.64

Base Dissociation Constant (pKb)

6.36

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.40

V016-5535 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin

References: we are preparing a list of scientific research reports with V016-5535 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V016-5535?
Check Price and Availability of V016-5535, 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 V016-5535 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V016-5535
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V016-5535
  • 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 V016-5535 available by request