S555-2010 Screening compound: methyl 3-{[7-(dimethylamino)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]amino}thiophene-2-carboxylate

S555-2010 Screening compound: methyl 3-{[7-(dimethylamino)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]amino}thiophene-2-carboxylate
S555-2010 Screening compound: methyl 3-{[7-(dimethylamino)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]amino}thiophene-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound S555-2010
methyl 3-{[7-(dimethylamino)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]amino}thiophene-2-carboxylate

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

S555-2010

Molecular Formula

C18H21N3O4S (C18 H21 N3 O4 S)

Compound Name

methyl 3-{[7-(dimethylamino)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]amino}thiophene-2-carboxylate

IUPAC name

methyl 3-{[7-(dimethylamino)-2345-tetrahydro-14-benzoxazepine-4-carbonyl]amino}thiophene-2-carboxylate

SMILES

CN(C)c(cc1)cc(C2)c1OCCN2C(Nc1c(C(OC)=O)scc1)=O

InChI

InChI=1S/C18H21N3O4S/c1-20(2)13-4-5-15-12(10-13)11-21(7-8-25-15)18(23)19-14-6-9-26-16(14)17(22)24-3/h4-6,9-10H,7-8,11H2,1-3H3,(H,19,23)

InChI Key

KQEXFBJFMYITCV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD32224882

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

375.45

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.202

Distribution Coefficient, logD

3.195

Water Solubility, LogSw

-3.36

Polar Surface Area

57.951

Acid Dissociation Constant (pKa)

10.03

Base Dissociation Constant (pKb)

11.72

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.33

S555-2010 in Drug Discovery

Included in Screening Libraries

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

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

Protein-Protein Interaction Library (218420 compounds)

Antibacterial Compounds Library (13827 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with S555-2010 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S555-2010?
Check Price and Availability of S555-2010, 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 S555-2010 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S555-2010
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S555-2010
  • 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 S555-2010 available by request