V002-0504 Screening compound: ethyl 2-({4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepane-1-carbonyl}amino)-3-phenylpropanoate

V002-0504 Screening compound: ethyl 2-({4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepane-1-carbonyl}amino)-3-phenylpropanoate
V002-0504 Screening compound: ethyl 2-({4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepane-1-carbonyl}amino)-3-phenylpropanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound V002-0504
ethyl 2-({4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepane-1-carbonyl}amino)-3-phenylpropanoate

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

V002-0504

Molecular Formula

C29H33N7O4 (C29 H33 N7 O4)

Compound Name

ethyl 2-({4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepane-1-carbonyl}amino)-3-phenylpropanoate

IUPAC name

ethyl 2-({4-[6-(4-methoxyphenyl)-[124]triazolo[15-a]pyrimidin-7-yl]-14-diazepane-1-carbonyl}amino)-3-phenylpropanoate

SMILES

CCOC(C(Cc1ccccc1)NC(N(CCC1)CCN1c(n1ncnc1nc1)c1-c(cc1)ccc1OC)=O)=O

InChI

InChI=1S/C29H33N7O4/c1-3-40-27(37)25(18-21-8-5-4-6-9-21)33-29(38)35-15-7-14-34(16-17-35)26-24(19-30-28-31-20-32-36(26)28)22-10-12-23(39-2)13-11-22/h4-6,8-13,19-20,25H,3,7,14-18H2,1-2H3,(H,33,38)/t25-/m0/s1

InChI Key

PQSFLMDVJSNBEV-VWLOTQADSA-N

MDL Number (MFCD)

MFCD19961252

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

543.63

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

3.892

Distribution Coefficient, logD

3.882

Water Solubility, LogSw

-3.76

Polar Surface Area

89.106

Acid Dissociation Constant (pKa)

14.54

Base Dissociation Constant (pKb)

5.75

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

34.50

V002-0504 in Drug Discovery

Included in Screening Libraries

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

Integrin Receptors Targeted library (1715 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
  • Immune system
Targets:
  • Others

References: we are preparing a list of scientific research reports with V002-0504 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V002-0504?
Check Price and Availability of V002-0504, 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 V002-0504 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V002-0504
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V002-0504
  • 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 V002-0504 available by request