V015-1452 Screening compound: 1-(adamantan-1-yl)-3-{1-[4-(5-chloro-2-methylphenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl]ethyl}urea

V015-1452 Screening compound: 1-(adamantan-1-yl)-3-{1-[4-(5-chloro-2-methylphenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl]ethyl}urea
V015-1452 Screening compound: 1-(adamantan-1-yl)-3-{1-[4-(5-chloro-2-methylphenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl]ethyl}urea alternative view

Chemical Structure Depiction of ChemDiv screening compound V015-1452
1-(adamantan-1-yl)-3-{1-[4-(5-chloro-2-methylphenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl]ethyl}urea

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

V015-1452

Molecular Formula

C30H36ClN5OS (C30 H36 ClN5 OS)

Compound Name

1-(adamantan-1-yl)-3-{1-[4-(5-chloro-2-methylphenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl]ethyl}urea

IUPAC name

1-(adamantan-1-yl)-3-{1-[4-(5-chloro-2-methylphenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-124-triazol-3-yl]ethyl}urea

SMILES

CC(c(n1-c2c(C)ccc(Cl)c2)nnc1SCc1c(C)cccc1)NC(NC1(CC(C2)C3)CC3CC2C1)=O

InChI

InChI=1S/C30H36ClN5OS/c1-18-6-4-5-7-24(18)17-38-29-35-34-27(36(29)26-13-25(31)9-8-19(26)2)20(3)32-28(37)33-30-14-21-10-22(15-30)12-23(11-21)16-30/h4-9,13,20-23H,10-12,14-17H2,1-3H3,(H2,32,33,37)/t20-,21?,22?,23?,30?/m0/s1

InChI Key

MCBJNYVHYQGNLV-PWHYTNLZSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

550.17

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

7.392

Distribution Coefficient, logD

7.391

Water Solubility, LogSw

-6.30

Polar Surface Area

58.489

Acid Dissociation Constant (pKa)

15.41

Base Dissociation Constant (pKb)

3.72

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

V015-1452 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with V015-1452 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V015-1452?
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What is the minimum amount of V015-1452 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V015-1452
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V015-1452
  • 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 V015-1452 available by request