S637-3316 Screening compound: N,3-dimethyl-N-[(1-methyl-1H-pyrrol-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-amine

S637-3316 Screening compound: N,3-dimethyl-N-[(1-methyl-1H-pyrrol-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-amine
S637-3316 Screening compound: N,3-dimethyl-N-[(1-methyl-1H-pyrrol-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-amine alternative view

Chemical Structure Depiction of ChemDiv screening compound S637-3316
N,3-dimethyl-N-[(1-methyl-1H-pyrrol-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-amine

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

S637-3316

Molecular Formula

C15H23N5 (C15 H23 N5)

Compound Name

N,3-dimethyl-N-[(1-methyl-1H-pyrrol-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-amine

IUPAC name

N3-dimethyl-N-[(1-methyl-1H-pyrrol-2-yl)methyl]-5H6H7H8H9H-[124]triazolo[43-a]azepin-7-amine

SMILES

Cc1nnc(CC2)n1CCC2N(C)Cc1cccn1C

InChI

InChI=1S/C15H23N5/c1-12-16-17-15-7-6-13(8-10-20(12)15)19(3)11-14-5-4-9-18(14)2/h4-5,9,13H,6-8,10-11H2,1-3H3/t13-/m1/s1

InChI Key

YCRQQTYQQNGPFJ-CYBMUJFWSA-N

MDL Number (MFCD)

MFCD31962482

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

273.38

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

0.946

Distribution Coefficient, logD

-0.224

Water Solubility, LogSw

-0.97

Polar Surface Area

31.805

Acid Dissociation Constant (pKa)

20.59

Base Dissociation Constant (pKb)

8.54

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

60.00

S637-3316 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

CNS BBB Library (22607 compounds)

CNS MPO Library (28609 compounds)

Soluble Diversity Library (15920 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Fragments
Therapeutical areas:
  • Nervous system
  • Nervous system

References: we are preparing a list of scientific research reports with S637-3316 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S637-3316?
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What is the minimum amount of S637-3316 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S637-3316
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S637-3316
  • 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 S637-3316 available by request