S894-0064 Screening compound: N-(1H-1,3-BENZIMIDAZOL-2-YLMETHYL)-3-OXO-2,5,6,7,8,9-HEXAHYDRO-3H-[1,2,4]TRIAZOLO[4,3-A]AZEPINE-5-CARBOXAMIDE

S894-0064 Screening compound: N-(1H-1,3-BENZIMIDAZOL-2-YLMETHYL)-3-OXO-2,5,6,7,8,9-HEXAHYDRO-3H-[1,2,4]TRIAZOLO[4,3-A]AZEPINE-5-CARBOXAMIDE
S894-0064 Screening compound: N-(1H-1,3-BENZIMIDAZOL-2-YLMETHYL)-3-OXO-2,5,6,7,8,9-HEXAHYDRO-3H-[1,2,4]TRIAZOLO[4,3-A]AZEPINE-5-CARBOXAMIDE alternative view

Chemical Structure Depiction of ChemDiv screening compound S894-0064
N-(1H-1,3-BENZIMIDAZOL-2-YLMETHYL)-3-OXO-2,5,6,7,8,9-HEXAHYDRO-3H-[1,2,4]TRIAZOLO[4,3-A]AZEPINE-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

S894-0064

Molecular Formula

C16H18N6O2 (C16 H18 N6 O2)

Compound Name

N-(1H-1,3-BENZIMIDAZOL-2-YLMETHYL)-3-OXO-2,5,6,7,8,9-HEXAHYDRO-3H-[1,2,4]TRIAZOLO[4,3-A]AZEPINE-5-CARBOXAMIDE

IUPAC name

N-[(1H-13-benzodiazol-2-yl)methyl]-3-oxo-2H3H5H6H7H8H9H-[124]triazolo[43-a]azepine-5-carboxamide

SMILES

O=C(C(CCCCC1=NN2)N1C2=O)NCc1nc(cccc2)c2[nH]1

InChI

InChI=1S/C16H18N6O2/c23-15(12-7-3-4-8-14-20-21-16(24)22(12)14)17-9-13-18-10-5-1-2-6-11(10)19-13/h1-2,5-6,12H,3-4,7-9H2,(H,17,23)(H,18,19)(H,21,24)/t12-/m0/s1

InChI Key

OJOAHBBMWSMJNC-LBPRGKRZSA-N

MDL Number (MFCD)

MFCD32228614

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

326.36

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.365

Distribution Coefficient, logD

1.362

Water Solubility, LogSw

-1.87

Polar Surface Area

86.516

Acid Dissociation Constant (pKa)

9.94

Base Dissociation Constant (pKb)

4.97

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

37.50

S894-0064 in Drug Discovery

Included in Screening Libraries

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

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S894-0064 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S894-0064?
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What is the minimum amount of S894-0064 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S894-0064
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S894-0064
  • 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 S894-0064 available by request