S638-4453 Screening compound: 2-{7-amino-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-2-yl}-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide

S638-4453 Screening compound: 2-{7-amino-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-2-yl}-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide
S638-4453 Screening compound: 2-{7-amino-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-2-yl}-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S638-4453
2-{7-amino-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-2-yl}-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide

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

S638-4453

Molecular Formula

C16H25N7O2 (C16 H25 N7 O2)

Compound Name

2-{7-amino-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-2-yl}-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide

IUPAC name

2-{7-amino-3-oxo-2H3H5H6H7H8H9H-[124]triazolo[43-a]azepin-2-yl}-N-[(13-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide

SMILES

Cc1nn(C)cc1CN(C)C(CN1N=C(CCC(CC2)N)N2C1=O)=O

InChI

InChI=1S/C16H25N7O2/c1-11-12(9-21(3)18-11)8-20(2)15(24)10-23-16(25)22-7-6-13(17)4-5-14(22)19-23/h9,13H,4-8,10,17H2,1-3H3/t13-/m1/s1

InChI Key

WEXMJJGUOLUMIF-CYBMUJFWSA-N

MDL Number (MFCD)

MFCD29017576

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

347.42

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

-1.106

Distribution Coefficient, logD

-5.098

Water Solubility, LogSw

-0.02

Polar Surface Area

84.347

Acid Dissociation Constant (pKa)

18.00

Base Dissociation Constant (pKb)

11.39

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

62.50

S638-4453 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 S638-4453 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S638-4453?
Check Price and Availability of S638-4453, 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 S638-4453 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S638-4453
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S638-4453
  • 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 S638-4453 available by request