S638-0891 Screening compound: N-[2-(cyclopropylmethyl)-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1H-1,3-benzodiazole-5-carboxamide

S638-0891 Screening compound: N-[2-(cyclopropylmethyl)-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1H-1,3-benzodiazole-5-carboxamide
S638-0891 Screening compound: N-[2-(cyclopropylmethyl)-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1H-1,3-benzodiazole-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S638-0891
N-[2-(cyclopropylmethyl)-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1H-1,3-benzodiazole-5-carboxamide

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

S638-0891

Molecular Formula

C19H22N6O2 (C19 H22 N6 O2)

Compound Name

N-[2-(cyclopropylmethyl)-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1H-1,3-benzodiazole-5-carboxamide

IUPAC name

N-[2-(cyclopropylmethyl)-3-oxo-2H3H5H6H7H8H9H-[124]triazolo[43-a]azepin-7-yl]-1H-13-benzodiazole-5-carboxamide

SMILES

O=C(c(cc1)cc2c1[nH]cn2)NC(CCC1=NN2CC3CC3)CCN1C2=O

InChI

InChI=1S/C19H22N6O2/c26-18(13-3-5-15-16(9-13)21-11-20-15)22-14-4-6-17-23-25(10-12-1-2-12)19(27)24(17)8-7-14/h3,5,9,11-12,14H,1-2,4,6-8,10H2,(H,20,21)(H,22,26)/t14-/m1/s1

InChI Key

HGMWAUSRHYHQSU-CQSZACIVSA-N

MDL Number (MFCD)

MFCD29013746

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

366.42

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.636

Distribution Coefficient, logD

1.630

Water Solubility, LogSw

-2.14

Polar Surface Area

78.515

Acid Dissociation Constant (pKa)

11.42

Base Dissociation Constant (pKb)

-1.98

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

47.40

S638-0891 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

GPCR Targeted Library (31838 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S638-0891 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S638-0891?
Check Price and Availability of S638-0891, 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 S638-0891 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S638-0891
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S638-0891
  • 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 S638-0891 available by request