S637-3345 Screening compound: 1-cyclohexyl-3-methyl-3-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl}urea

S637-3345 Screening compound: 1-cyclohexyl-3-methyl-3-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl}urea
S637-3345 Screening compound: 1-cyclohexyl-3-methyl-3-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl}urea alternative view

Chemical Structure Depiction of ChemDiv screening compound S637-3345
1-cyclohexyl-3-methyl-3-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl}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

S637-3345

Molecular Formula

C16H27N5O (C16 H27 N5 O)

Compound Name

1-cyclohexyl-3-methyl-3-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl}urea

IUPAC name

1-cyclohexyl-3-methyl-3-{3-methyl-5H6H7H8H9H-[124]triazolo[43-a]azepin-7-yl}urea

SMILES

Cc1nnc(CC2)n1CCC2N(C)C(NC1CCCCC1)=O

InChI

InChI=1S/C16H27N5O/c1-12-18-19-15-9-8-14(10-11-21(12)15)20(2)16(22)17-13-6-4-3-5-7-13/h13-14H,3-11H2,1-2H3,(H,17,22)/t14-/m0/s1

InChI Key

KHLWQLKMMXJMNK-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD29017511

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

305.42

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.616

Distribution Coefficient, logD

1.614

Water Solubility, LogSw

-1.93

Polar Surface Area

51.189

Acid Dissociation Constant (pKa)

16.99

Base Dissociation Constant (pKb)

7.29

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

81.30

S637-3345 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

CNS MPO Library (28609 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with S637-3345 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S637-3345?
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What is the minimum amount of S637-3345 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S637-3345
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S637-3345
  • 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 S637-3345 available by request