S638-0618 Screening compound: 3-(1H-1,3-benzodiazol-2-yl)-N-{2-methyl-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl}propanamide

S638-0618 Screening compound: 3-(1H-1,3-benzodiazol-2-yl)-N-{2-methyl-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl}propanamide
S638-0618 Screening compound: 3-(1H-1,3-benzodiazol-2-yl)-N-{2-methyl-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl}propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S638-0618
3-(1H-1,3-benzodiazol-2-yl)-N-{2-methyl-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl}propanamide

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

S638-0618

Molecular Formula

C18H22N6O2 (C18 H22 N6 O2)

Compound Name

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

IUPAC name

3-(1H-13-benzodiazol-2-yl)-N-{2-methyl-3-oxo-2H3H5H6H7H8H9H-[124]triazolo[43-a]azepin-7-yl}propanamide

SMILES

CN1N=C(CCC(CC2)NC(CCc3nc(cccc4)c4[nH]3)=O)N2C1=O

InChI

InChI=1S/C18H22N6O2/c1-23-18(26)24-11-10-12(6-8-16(24)22-23)19-17(25)9-7-15-20-13-4-2-3-5-14(13)21-15/h2-5,12H,6-11H2,1H3,(H,19,25)(H,20,21)/t12-/m1/s1

InChI Key

YUTHGVVNXDVMRY-GFCCVEGCSA-N

MDL Number (MFCD)

MFCD29013730

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

354.41

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

1.375

Distribution Coefficient, logD

1.362

Water Solubility, LogSw

-1.61

Polar Surface Area

77.481

Acid Dissociation Constant (pKa)

13.46

Base Dissociation Constant (pKb)

5.88

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

44.40

S638-0618 in Drug Discovery

Included in Screening Libraries

Angiogenesis library (14822 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S638-0618 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S638-0618?
Check Price and Availability of S638-0618, 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 S638-0618 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S638-0618
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S638-0618
  • 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 S638-0618 available by request